1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

C21H21N3O2 — CID 24653461

IUPAC1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(/C=C/C(=O)N2CCCc3ncccc32)cc1
InChIInChI=1S/C21H21N3O2/c25-20-6-3-14-23(20)17-10-7-16(8-11-17)9-12-21(26)24-15-2-4-18-19(24)5-1-13-22-18/h1,5,7-13H,2-4,6,14-15H2/b12-9+
InChIKeyBFNNWABBQOOCAL-FMIVXFBMSA-N
MW347.42 g/mol
LogP3.20
Rot. Bonds3

About 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (PubChem CID 24653461) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
PubChem CID24653461
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(/C=C/C(=O)N2CCCc3ncccc32)cc1
InChIInChI=1S/C21H21N3O2/c25-20-6-3-14-23(20)17-10-7-16(8-11-17)9-12-21(26)24-15-2-4-18-19(24)5-1-13-22-18/h1,5,7-13H,2-4,6,14-15H2/b12-9+
InChIKeyBFNNWABBQOOCAL-FMIVXFBMSA-N
XLogP3.20
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.20
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

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4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
CID 55491590
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
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1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (CID 24653461) is 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(/C=C/C(=O)N2CCCc3ncccc32)cc1.
What is the InChIKey of 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The InChIKey is BFNNWABBQOOCAL-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-20-6-3-14-23(20)17-10-7-16(8-11-17)9-12-21(26)24-15-2-4-18-19(24)5-1-13-22-18/h1,5,7-13H,2-4,6,14-15H2/b12-9+.
What are the key properties of 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one has a molecular weight of 347.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 24653461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).