Q105131598

[object Object]
Name(2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate
WikidataQ105131598
Mol. formulaC19H31NO2
CAS registry number-
Mol. weight305.4557

Representations

Temporary LOTUS idLTS0008686
Name(2s,3r,6s)-6-[(1e,3e,5e)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate
Canonical SMILESCCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H](OC(C)=O)[C@H](C)N1C
2D SMILESCCCCC=CC=CC=CC1CCC(OC(C)=O)C(C)N1C
IUPAC name(2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trien-1-yl]-1,2-dimethylpiperidin-3-yl acetate
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-9-10-11-12-13-18-14-15-19(22-17(3)21)16(2)20(18)4/h8-13,16,18-19H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,18+,19+/m0/s1
InChIKeyJMQLJAPSKRBPMT-YFKNEZHJSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Malvaceae  Microcos  Microcos paniculata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsPiperidine alkaloids

Molecular Properties

Total atom number53
Heavy atom number22
Bond count22
Number of carbons19
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.01
Alogp4.38
Alogp219.18
Apol 56.8146
Bpol 38.7434
EccentricConnectivityIndexDescriptor 532
FmfDescriptor 0.2727
Fsp3 0.6316
FragmentComplexityDescriptor 2347.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1372
Xlogp 5.329
ZagrebIndex 98
TopoPSA 29.54