6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C29H28ClN7O3 — CID 135346050

About 6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135346050) has the molecular formula C29H28ClN7O3 and a molecular weight of 558.04 g/mol. Its IUPAC name is 6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-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-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135346050
• Molecular Formula: C29H28ClN7O3
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.19
• IUPAC Name: 6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(Cl)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)[C@H]4C3)c12
• InChI: InChI=1S/C29H28ClN7O3/c1-31-21-8-16(30)7-17-23-25(37-5-4-14-11-35(2)22(14)13-37)19(10-32-27(23)34-24(17)21)15-6-18-26(38)20(29(39)40)12-36(3)28(18)33-9-15/h6-10,12,14,22,31H,4-5,11,13H2,1-3H3,(H,32,34)(H,39,40)/t14-,22-/m0/s1
• InChIKey: JWJJLORXGMWPJL-FPTDNZKUSA-N
• XLogP: 4.16
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-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-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135346050) is 6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-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-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-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-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(Cl)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)[C@H]4C3)c12.

What is the InChIKey of 6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is JWJJLORXGMWPJL-FPTDNZKUSA-N. The full InChI is InChI=1S/C29H28ClN7O3/c1-31-21-8-16(30)7-17-23-25(37-5-4-14-11-35(2)22(14)13-37)19(10-32-27(23)34-24(17)21)15-6-18-26(38)20(29(39)40)12-36(3)28(18)33-9-15/h6-10,12,14,22,31H,4-5,11,13H2,1-3H3,(H,32,34)(H,39,40)/t14-,22-/m0/s1.

What are the key properties of 6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 558.04 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-8-(methylamino)-4-[(1R,6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135346050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).