1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

C24H26N2O3 — CID 24613723

IUPAC1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESCOc1cccc(C2CCCN2C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C24H26N2O3/c1-29-21-6-2-5-19(17-21)22-7-3-16-26(22)24(28)14-11-18-9-12-20(13-10-18)25-15-4-8-23(25)27/h2,5-6,9-14,17,22H,3-4,7-8,15-16H2,1H3/b14-11+
InChIKeyHPUVSWKYQXVYIT-SDNWHVSQSA-N
MW390.48 g/mol
LogP4.20
Rot. Bonds5

About 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (PubChem CID 24613723) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
PubChem CID24613723
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESCOc1cccc(C2CCCN2C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C24H26N2O3/c1-29-21-6-2-5-19(17-21)22-7-3-16-26(22)24(28)14-11-18-9-12-20(13-10-18)25-15-4-8-23(25)27/h2,5-6,9-14,17,22H,3-4,7-8,15-16H2,1H3/b14-11+
InChIKeyHPUVSWKYQXVYIT-SDNWHVSQSA-N
XLogP4.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 51318545
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554
1-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 46557998
1-[4-[2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 26703248
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
(E)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 166318709
2-(2,3-dihydro-1H-inden-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 75866663
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 97279560
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (CID 24613723) is 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is COc1cccc(C2CCCN2C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The InChIKey is HPUVSWKYQXVYIT-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-29-21-6-2-5-19(17-21)22-7-3-16-26(22)24(28)14-11-18-9-12-20(13-10-18)25-15-4-8-23(25)27/h2,5-6,9-14,17,22H,3-4,7-8,15-16H2,1H3/b14-11+.
What are the key properties of 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one has a molecular weight of 390.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 24613723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).