Q105200448

[object Object]
Name(1s,2r,9r,10r)-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-5-en-8-one
WikidataQ105200448
Mol. formulaC15H22N2O
CAS registry number-
Mol. weight246.3485

Representations

Temporary LOTUS idLTS0152823
Name(1s,2r,9r,10r)-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-5-en-8-one
Canonical SMILESO=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@H]2CCC=CN12
2D SMILESO=C1C2CC(CN3CCCCC23)C2CCC=CN12
IUPAC name(1S,2R,9R,10R)-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-5-en-8-one
InChIInChI=1S/C15H22N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h4,8,11-14H,1-3,5-7,9-10H2/t11-,12+,13+,14+/m0/s1
InChIKeyOUUSQTVRZSKTBG-REWJHTLYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCC2N1CC3CC2CN4CCCCC43

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Genista  Genista monspessulana Wikidata logo
 Eukaryota  Metazoa  Arthropoda  Crambidae  Uresiphita  Uresiphita reversalis 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 rings10

Molecular Descriptors

NP-likeness score 0.91
Alogp1.3
Alogp21.7
Apol 44.0714
Bpol 28.9686
EccentricConnectivityIndexDescriptor 263
FmfDescriptor 0.9444
Fsp3 0.8
FragmentComplexityDescriptor 1543.03
PetitjeanNumber 0.375
LipinskiRuleOf5Failures 0
WienerPathNumber521
Xlogp 1.257
ZagrebIndex 104
TopoPSA 23.55