Q76305665

[object Object]
Name(2e)-3-(3-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
WikidataQ76305665
Mol. formulaC14H17NO2
CAS registry number-
Mol. weight231.2908

Representations

Temporary LOTUS idLTS0052701
Name(2e)-3-(3-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
Canonical SMILESCOc1cccc(/C=C/C(=O)N2CCCC2)c1
2D SMILESCOc1cccc(C=CC(=O)N2CCCC2)c1
IUPAC name(2E)-3-(3-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
InChIInChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)7-8-14(16)15-9-2-3-10-15/h4-8,11H,2-3,9-10H2,1H3/b8-7+
InChIKeyLAPTWLCIZWFMJK-BQYQJAHWSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C=CCN2CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Piper  Piper kwashoense Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Piper  Piper taiwanense Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Piper  Piper methysticum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsPiperidine alkaloids

Molecular Properties

Total atom number34
Heavy atom number17
Bond count18
Number of carbons14
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 0.91
Alogp2.16
Alogp24.65
Apol 38.6795
Bpol 23.4385
EccentricConnectivityIndexDescriptor 283
FmfDescriptor 0.8235
Fsp3 0.3571
FragmentComplexityDescriptor 953.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber585
Xlogp 2.262
ZagrebIndex 82
TopoPSA 29.54