4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide

C27H25BrN2O3 — CID 3194044

About 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide

4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 3194044) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
• PubChem CID: 3194044
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
• SMILES: COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C27H25BrN2O3/c1-17-12-18(2)24-14-21(26(31)29-25(24)13-17)16-30(15-19-4-10-23(33-3)11-5-19)27(32)20-6-8-22(28)9-7-20/h4-14H,15-16H2,1-3H3,(H,29,31)
• InChIKey: HQSKXGNPNLAHSV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?

The IUPAC name of 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide (CID 3194044) is 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide.

What is the SMILES notation for 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?

The canonical SMILES for 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?

The InChIKey is HQSKXGNPNLAHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-17-12-18(2)24-14-21(26(31)29-25(24)13-17)16-30(15-19-4-10-23(33-3)11-5-19)27(32)20-6-8-22(28)9-7-20/h4-14H,15-16H2,1-3H3,(H,29,31).

What are the key properties of 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide?

4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 505.41 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 3194044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).