2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide

C44H41FN4O4 — CID 68561993

About 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide

2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (PubChem CID 68561993) has the molecular formula C44H41FN4O4 and a molecular weight of 708.83 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
• PubChem CID: 68561993
• Molecular Formula: C44H41FN4O4
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.31
• IUPAC Name: 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
• SMILES: COc1cccc(C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)c1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C44H41FN4O4/c1-44(2,3)33-20-16-29(17-21-33)39-35(12-9-13-37(39)53-5)42(51)47-38-25-19-31-26-32(18-24-36(31)46-38)41(50)48-40(30-10-7-6-8-11-30)43(52)49(4)27-28-14-22-34(45)23-15-28/h6-26,40H,27H2,1-5H3,(H,48,50)(H,46,47,51)/t40-/m0/s1
• InChIKey: QHNFOYLGBRJQRZ-FAIXQHPJSA-N
• XLogP: 8.73
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The IUPAC name of 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (CID 68561993) is 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The canonical SMILES for 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is COc1cccc(C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)c1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The InChIKey is QHNFOYLGBRJQRZ-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H41FN4O4/c1-44(2,3)33-20-16-29(17-21-33)39-35(12-9-13-37(39)53-5)42(51)47-38-25-19-31-26-32(18-24-36(31)46-38)41(50)48-40(30-10-7-6-8-11-30)43(52)49(4)27-28-14-22-34(45)23-15-28/h6-26,40H,27H2,1-5H3,(H,48,50)(H,46,47,51)/t40-/m0/s1.

What are the key properties of 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide has a molecular weight of 708.83 g/mol, XLogP of 8.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-tert-butylphenyl)-3-methoxybenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 68561993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).