3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid

C27H29FN4O6 — CID 150053522

About 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid

3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid (PubChem CID 150053522) has the molecular formula C27H29FN4O6 and a molecular weight of 524.55 g/mol. Its IUPAC name is 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
• PubChem CID: 150053522
• Molecular Formula: C27H29FN4O6
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
• SMILES: CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CC(=O)O)C3CCCCC3)c(=O)[nH]c12
• InChI: InChI=1S/C27H29FN4O6/c1-29-22-12-18(28)10-16-11-20(26(36)31-24(16)22)25(35)30-21-8-7-15(27(37)38)9-17(21)13-32(14-23(33)34)19-5-3-2-4-6-19/h7-12,19,29H,2-6,13-14H2,1H3,(H,30,35)(H,31,36)(H,33,34)(H,37,38)
• InChIKey: DLUMOHMZOXFGIP-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 151.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid (CID 150053522) is 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid is CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CC(=O)O)C3CCCCC3)c(=O)[nH]c12.

What is the InChIKey of 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?

The InChIKey is DLUMOHMZOXFGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O6/c1-29-22-12-18(28)10-16-11-20(26(36)31-24(16)22)25(35)30-21-8-7-15(27(37)38)9-17(21)13-32(14-23(33)34)19-5-3-2-4-6-19/h7-12,19,29H,2-6,13-14H2,1H3,(H,30,35)(H,31,36)(H,33,34)(H,37,38).

What are the key properties of 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid?

3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid has a molecular weight of 524.55 g/mol, XLogP of 3.88, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[carboxymethyl(cyclohexyl)amino]methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 150053522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).