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

C29H37FN4O4 — CID 146313859

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

3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid (PubChem CID 146313859) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
• PubChem CID: 146313859
• Molecular Formula: C29H37FN4O4
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.28
• IUPAC Name: 3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid
• SMILES: CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O
• InChI: InChI=1S/C29H37FN4O4/c1-4-6-8-12-34(13-9-7-5-2)18-21-14-19(29(37)38)10-11-24(21)32-27(35)23-16-20-15-22(30)17-25(31-3)26(20)33-28(23)36/h10-11,14-17,31H,4-9,12-13,18H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)
• InChIKey: DFZMJDOPWZIKHC-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid (CID 146313859) is 3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid is CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O.

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

The InChIKey is DFZMJDOPWZIKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-4-6-8-12-34(13-9-7-5-2)18-21-14-19(29(37)38)10-11-24(21)32-27(35)23-16-20-15-22(30)17-25(31-3)26(20)33-28(23)36/h10-11,14-17,31H,4-9,12-13,18H2,1-3H3,(H,32,35)(H,33,36)(H,37,38).

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

3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid has a molecular weight of 524.64 g/mol, XLogP of 5.84, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dipentylamino)methyl]-4-[[6-fluoro-8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146313859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).