6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C30H32FN7O3 — CID 146609876

About 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146609876) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146609876
• Molecular Formula: C30H32FN7O3
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.26
• IUPAC Name: 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(NCCC[C@@H]3CC3N(C)C)c12
• InChI: InChI=1S/C30H32FN7O3/c1-32-22-11-17(31)10-18-24-26(33-7-5-6-15-9-23(15)37(2)3)20(13-34-28(24)36-25(18)22)16-8-19-27(39)21(30(40)41)14-38(4)29(19)35-12-16/h8,10-15,23,32H,5-7,9H2,1-4H3,(H,40,41)(H2,33,34,36)/t15-,23?/m1/s1
• InChIKey: QRRPBLWFQHRYNH-NKTHEXPSSA-N
• XLogP: 4.65
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 146609876) is 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(NCCC[C@@H]3CC3N(C)C)c12.

What is the InChIKey of 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is QRRPBLWFQHRYNH-NKTHEXPSSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-32-22-11-17(31)10-18-24-26(33-7-5-6-15-9-23(15)37(2)3)20(13-34-28(24)36-25(18)22)16-8-19-27(39)21(30(40)41)14-38(4)29(19)35-12-16/h8,10-15,23,32H,5-7,9H2,1-4H3,(H,40,41)(H2,33,34,36)/t15-,23?/m1/s1.

What are the key properties of 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 557.63 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(1R)-2-(dimethylamino)cyclopropyl]propylamino]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146609876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).