4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide

C31H25ClN4O3 — CID 58799322

About 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide

4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide (PubChem CID 58799322) has the molecular formula C31H25ClN4O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide
• PubChem CID: 58799322
• Molecular Formula: C31H25ClN4O3
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.16
• IUPAC Name: 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide
• SMILES: C#CCNC(=O)c1ccc(C(O)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1
• InChI: InChI=1S/C31H25ClN4O3/c1-4-14-34-30(38)20-8-10-22(11-9-20)31(39,28-18-33-19-35(28)2)23-12-13-27-26(16-23)25(17-29(37)36(27)3)21-6-5-7-24(32)15-21/h1,5-13,15-19,39H,14H2,2-3H3,(H,34,38)
• InChIKey: DNHWUZVLCHZDSJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 89.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide?

The IUPAC name of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide (CID 58799322) is 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide.

What is the SMILES notation for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide?

The canonical SMILES for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(C(O)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1.

What is the InChIKey of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide?

The InChIKey is DNHWUZVLCHZDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O3/c1-4-14-34-30(38)20-8-10-22(11-9-20)31(39,28-18-33-19-35(28)2)23-12-13-27-26(16-23)25(17-29(37)36(27)3)21-6-5-7-24(32)15-21/h1,5-13,15-19,39H,14H2,2-3H3,(H,34,38).

What are the key properties of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide?

4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide has a molecular weight of 537.02 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 58799322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).