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

C27H26FN7O3 — CID 135346240

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

6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135346240) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135346240
• Molecular Formula: C27H26FN7O3
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.21
• IUPAC Name: 6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-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(N3CCN(C)CC3)c12
• InChI: InChI=1S/C27H26FN7O3/c1-29-20-10-15(28)9-16-21-23(35-6-4-33(2)5-7-35)18(12-30-25(21)32-22(16)20)14-8-17-24(36)19(27(37)38)13-34(3)26(17)31-11-14/h8-13,29H,4-7H2,1-3H3,(H,30,32)(H,37,38)
• InChIKey: GQCUCKRVUOPLOJ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135346240) is 6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-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-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-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(N3CCN(C)CC3)c12.

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

The InChIKey is GQCUCKRVUOPLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-29-20-10-15(28)9-16-21-23(35-6-4-33(2)5-7-35)18(12-30-25(21)32-22(16)20)14-8-17-24(36)19(27(37)38)13-34(3)26(17)31-11-14/h8-13,29H,4-7H2,1-3H3,(H,30,32)(H,37,38).

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

6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 515.55 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-fluoro-8-(methylamino)-4-(4-methylpiperazin-1-yl)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135346240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).