Q105136946

[object Object]
Name(2e)-3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
WikidataQ105136946
Mol. formulaC14H17NO2
CAS registry number-
Mol. weight231.2908

Representations

Temporary LOTUS idLTS0118319
Name(2e)-3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
Canonical SMILESCOc1ccc(/C=C/C(=O)N2CCCC2)cc1
2D SMILESCOc1ccc(C=CC(=O)N2CCCC2)cc1
IUPAC name(2E)-3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
InChIInChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3/b9-6+
InChIKeyJYEDISZKFNNREA-RMKNXTFCSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C=CCN2CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Piper  Piper lolot Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Piper  Piper sarmentosum 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 306
FmfDescriptor 0.8235
Fsp3 0.3571
FragmentComplexityDescriptor 953.03
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber603
Xlogp 2.262
ZagrebIndex 82
TopoPSA 29.54