Q105363069

[object Object]
Name(2r,7s,9s,10r)-1-[(2r)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecane
WikidataQ105363069
Mol. formulaC20H35N3
CAS registry number-
Mol. weight317.5128

Representations

Temporary LOTUS idLTS0160553
Name(2r,7s,9s,10r)-1-[(2r)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecane
Canonical SMILESC1CC[C@H](C23C[C@H](C[C@@H]4CCCN[C@H]42)[C@H]2CCCCN2C3)NC1
2D SMILESC1CCC(C23CC(CC4CCCNC42)C2CCCCN2C3)NC1
IUPAC name(2R,7S,9S,10R)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecane
InChIInChI=1S/C20H35N3/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/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20?/m0/s1
InChIKeyYUKCLPPRYNXRAF-AQVBRIDESA-N
Deep SMILEScould not be computed
Murcko FrameworkN1CCCCC1C23CN4CCCCC4C(CC5CCCNC52)C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Bowdichia  Bowdichia virgilioides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsQuinolizidine alkaloids

Molecular Properties

Total atom number58
Heavy atom number23
Bond count27
Number of carbons20
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1
Alogp2.58
Alogp26.67
Apol 61.8378
Bpol 41.5622
EccentricConnectivityIndexDescriptor 367
FmfDescriptor 1
Fsp3 1
FragmentComplexityDescriptor 3338.03
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber998
Xlogp 2.6
ZagrebIndex 134
TopoPSA 27.3