6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile

C36H37ClN4O2 — CID 167016505

About 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile

6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile (PubChem CID 167016505) has the molecular formula C36H37ClN4O2 and a molecular weight of 593.17 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile
• PubChem CID: 167016505
• Molecular Formula: C36H37ClN4O2
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.26
• IUPAC Name: 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4cc(C)c(C)cc4C)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C36H37ClN4O2/c1-8-34(42)39-13-14-40(25(7)20-39)35-29-17-31(37)28(27-16-23(5)22(4)15-24(27)6)18-33(29)41(36(43)30(35)19-38)32-12-10-9-11-26(32)21(2)3/h8-12,15-18,21,25H,1,13-14,20H2,2-7H3/t25-/m0/s1
• InChIKey: ZFDLSHFCOAOLMA-VWLOTQADSA-N
• XLogP: 7.45
• TPSA: 69.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile (CID 167016505) is 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3ccccc3C(C)C)c3cc(-c4cc(C)c(C)cc4C)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile?

The InChIKey is ZFDLSHFCOAOLMA-VWLOTQADSA-N. The full InChI is InChI=1S/C36H37ClN4O2/c1-8-34(42)39-13-14-40(25(7)20-39)35-29-17-31(37)28(27-16-23(5)22(4)15-24(27)6)18-33(29)41(36(43)30(35)19-38)32-12-10-9-11-26(32)21(2)3/h8-12,15-18,21,25H,1,13-14,20H2,2-7H3/t25-/m0/s1.

What are the key properties of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile?

6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile has a molecular weight of 593.17 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile is sourced from PubChem (CID 167016505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).