6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C21H21N3O2 — CID 52950439

IUPAC6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCCC3c3ccccc3)cnc2N1
InChIInChI=1S/C21H21N3O2/c25-19-10-9-17-13-15(14-22-21(17)23-19)8-11-20(26)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8,11,13-14,18H,4,7,9-10,12H2,(H,22,23,25)/b11-8+
InChIKeyZGGLXSGTNJGICQ-DHZHZOJOSA-N
MW347.42 g/mol
LogP3.34
Rot. Bonds3

About 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 52950439) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID52950439
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCCC3c3ccccc3)cnc2N1
InChIInChI=1S/C21H21N3O2/c25-19-10-9-17-13-15(14-22-21(17)23-19)8-11-20(26)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8,11,13-14,18H,4,7,9-10,12H2,(H,22,23,25)/b11-8+
InChIKeyZGGLXSGTNJGICQ-DHZHZOJOSA-N
XLogP3.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 52950439) is 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CCCC3c3ccccc3)cnc2N1.
What is the InChIKey of 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is ZGGLXSGTNJGICQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-19-10-9-17-13-15(14-22-21(17)23-19)8-11-20(26)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8,11,13-14,18H,4,7,9-10,12H2,(H,22,23,25)/b11-8+.
What are the key properties of 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 347.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 52950439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).