Q104935700

[object Object]
Name(1s,9ar)-octahydro-1h-quinolizin-1-ylmethyl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate
WikidataQ104935700
Mol. formulaC21H27NO4
CAS registry number-
Mol. weight357.4442

Representations

Temporary LOTUS idLTS0154473
Name(1s,9ar)-octahydro-1h-quinolizin-1-ylmethyl (2e)-3-[4-(acetyloxy)phenyl]prop-2-enoate
Canonical SMILESCC(=O)Oc1ccc(/C=C/C(=O)OC[C@H]2CCCN3CCCC[C@H]23)cc1
2D SMILESCC(=O)Oc1ccc(C=CC(=O)OCC2CCCN3CCCCC23)cc1
IUPAC name[(1S,9aR)-octahydro-1H-quinolizin-1-yl]methyl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoate
InChIInChI=1S/C21H27NO4/c1-16(23)26-19-10-7-17(8-11-19)9-12-21(24)25-15-18-5-4-14-22-13-3-2-6-20(18)22/h7-12,18,20H,2-6,13-15H2,1H3/b12-9+/t18-,20-/m1/s1
InChIKeyBGRJFGWDFMYSGC-IEYVCLCVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)CC2CCCN3CCCCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Lupinus  Lupinus pilosus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsQuinolizidine alkaloids

Molecular Properties

Total atom number53
Heavy atom number26
Bond count28
Number of carbons21
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.01
Alogp3.56
Alogp212.68
Apol 59.2714
Bpol 37.2446
EccentricConnectivityIndexDescriptor 700
FmfDescriptor 0.8077
Fsp3 0.5238
FragmentComplexityDescriptor 2375.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2062
Xlogp 3.507
ZagrebIndex 130
TopoPSA 55.84