Q105221364

[object Object]
Name7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-8-en-6-one
WikidataQ105221364
Mol. formulaC15H22N2O
CAS registry number-
Mol. weight246.3485

Representations

Temporary LOTUS idLTS0146188
Name7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-8-en-6-one
Canonical SMILESO=C1CCCC2C3CCCN4CCCC(=CN12)C34
2D SMILESO=C1CCCC2C3CCCN4CCCC(=CN12)C34
IUPAC name7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-8-en-6-one
InChIInChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h10,12-13,15H,1-9H2
InChIKeyQIFZCGKECLUFGM-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCN3CCCC(C23)C4N1CCCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Berberidaceae  Gymnospermium  Gymnospermium darwasicum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Berberidaceae  Gymnospermium  Gymnospermium albertii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsQuinolizidine alkaloids

Molecular Properties

Total atom number40
Heavy atom number18
Bond count21
Number of carbons15
Minimal number of rings4
Maximal number of rings12

Molecular Descriptors

NP-likeness score 0.91
Alogp1.29
Alogp21.66
Apol 44.0714
Bpol 28.9686
EccentricConnectivityIndexDescriptor 241
FmfDescriptor 0.9444
Fsp3 0.8
FragmentComplexityDescriptor 1543.03
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber513
Xlogp 0.976
ZagrebIndex 104
TopoPSA 23.55