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

C21H22N4O2 — CID 71261703

IUPAC6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCN(c4ccccc4)CC3)cnc2N1
InChIInChI=1S/C21H22N4O2/c26-19-8-7-17-14-16(15-22-21(17)23-19)6-9-20(27)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h1-6,9,14-15H,7-8,10-13H2,(H,22,23,26)/b9-6+
InChIKeyZVJJZCNLMGAROP-RMKNXTFCSA-N
MW362.43 g/mol
LogP2.33
Rot. Bonds3

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

6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71261703) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71261703
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CCN(c4ccccc4)CC3)cnc2N1
InChIInChI=1S/C21H22N4O2/c26-19-8-7-17-14-16(15-22-21(17)23-19)6-9-20(27)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h1-6,9,14-15H,7-8,10-13H2,(H,22,23,26)/b9-6+
InChIKeyZVJJZCNLMGAROP-RMKNXTFCSA-N
XLogP2.33
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71261703) is 6-[(E)-3-oxo-3-(4-phenylpiperazin-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-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CCN(c4ccccc4)CC3)cnc2N1.
What is the InChIKey of 6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is ZVJJZCNLMGAROP-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-19-8-7-17-14-16(15-22-21(17)23-19)6-9-20(27)25-12-10-24(11-13-25)18-4-2-1-3-5-18/h1-6,9,14-15H,7-8,10-13H2,(H,22,23,26)/b9-6+.
What are the key properties of 6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 362.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71261703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).