LOTUS: Natural Products Online

Q104376089

[object Object]

Name	1-(piperidin-2-yl)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-7-ene
Wikidata	Q104376089
Mol. formula	C20H33N3
CAS registry number	-
Mol. weight	315.4969

Representations

Temporary LOTUS id	LTS0104223
Name	1-(piperidin-2-yl)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-7-ene
Canonical SMILES	C1=C2CCCNC2C2(C3CCCCN3)CC1C1CCCCN1C2
2D SMILES	C1=C2CCCNC2C2(C3CCCCN3)CC1C1CCCCN1C2
IUPAC name	1-(piperidin-2-yl)-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-7-ene
InChI	InChI=1S/C20H33N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h12,16-19,21-22H,1-11,13-14H2
InChIKey	BVSPPBKONISENN-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=C2CCCNC2C3(CN4CCCCC4C1C3)C5NCCCC5

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Ormosia	Ormosia ormondii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Bowdichia	Bowdichia virgilioides

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Ormosia	Ormosia coutinhoi
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Ormosia	Ormosia semicastrata
Eukaryota	Viridiplantae	Streptophyta	Fabaceae	Ormosia	Ormosia nobilis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Ormosia	Ormosia coutinhoi
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Ormosia	Ormosia semicastrata
Eukaryota	Metazoa	Arthropoda	Limoniidae	Ormosia	Ormosia nobilis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Ormosia	Ormosia coutinhoi
Plantae	Tracheophyta	Fabaceae	Ormosia	Ormosia semicastrata
Plantae	Tracheophyta	Fabaceae	Ormosia	Ormosia nobilis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Bowdichia	Bowdichia virgilioides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Ormosia	Ormosia ormondii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Ormosia	Ormosia ormondii

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Lysine alkaloids	Quinolizidine alkaloids

Molecular Properties

Total atom number	56
Heavy atom number	23
Bond count	27
Number of carbons	20
Minimal number of rings	5
Maximal number of rings	11

Molecular Descriptors

NP-likeness score	1
Alogp	2.4
Alogp2	5.76
Apol	60.5042
Bpol	39.3758
EccentricConnectivityIndexDescriptor	367
FmfDescriptor	1
Fsp3	0.9
FragmentComplexityDescriptor	3094.03
PetitjeanNumber	0.4444
LipinskiRuleOf5Failures	0
WienerPathNumber	998
Xlogp	1.795
ZagrebIndex	134
TopoPSA	27.3