7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile

C35H31ClN4O3 — CID 167016375

About 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile

7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile (PubChem CID 167016375) has the molecular formula C35H31ClN4O3 and a molecular weight of 591.11 g/mol. Its IUPAC name is 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
• PubChem CID: 167016375
• Molecular Formula: C35H31ClN4O3
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.21
• IUPAC Name: 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4coc5ccccc45)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C35H31ClN4O3/c1-5-33(41)38-14-15-39(22(4)19-38)34-26-16-29(36)25(28-20-43-32-13-9-7-11-24(28)32)17-31(26)40(35(42)27(34)18-37)30-12-8-6-10-23(30)21(2)3/h5-13,16-17,20-22H,1,14-15,19H2,2-4H3/t22-/m0/s1
• InChIKey: WGVBEMQJUNJBIV-QFIPXVFZSA-N
• XLogP: 7.28
• TPSA: 82.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?

The IUPAC name of 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile (CID 167016375) is 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile.

What is the SMILES notation for 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?

The canonical SMILES for 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4coc5ccccc45)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?

The InChIKey is WGVBEMQJUNJBIV-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H31ClN4O3/c1-5-33(41)38-14-15-39(22(4)19-38)34-26-16-29(36)25(28-20-43-32-13-9-7-11-24(28)32)17-31(26)40(35(42)27(34)18-37)30-12-8-6-10-23(30)21(2)3/h5-13,16-17,20-22H,1,14-15,19H2,2-4H3/t22-/m0/s1.

What are the key properties of 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile?

7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile has a molecular weight of 591.11 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile is sourced from PubChem (CID 167016375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).