Q104959086

[object Object]
Name(2e,10e)-11-(2h-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,10-dien-1-one
WikidataQ104959086
Mol. formulaC23H31NO3
CAS registry number-
Mol. weight369.498

Representations

Temporary LOTUS idLTS0074814
Name(2e,10e)-11-(2h-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,10-dien-1-one
Canonical SMILESO=C(/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
2D SMILESO=C(C=CCCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1
IUPAC name(2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,10-dien-1-one
InChIInChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2/b12-8+,13-9+
InChIKeyCHOLQJRIMZGPNC-QHKWOANTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(C=CCCCCCCC=CCN3CCCCC3)cc2OC1

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Piperaceae  Piper  Piper chaba 
Ref:

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsPiperidine alkaloids

Molecular Properties

Total atom number58
Heavy atom number27
Bond count29
Number of carbons23
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 0.94
Alogp5.6
Alogp231.38
Apol 64.6566
Bpol 40.6594
EccentricConnectivityIndexDescriptor 887
FmfDescriptor 0.963
Fsp3 0.5217
FragmentComplexityDescriptor 2898.04
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 1
WienerPathNumber2699
Xlogp 6.23
ZagrebIndex 130
TopoPSA 38.77