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

C30H29ClN6O3 — CID 159148770

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

6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 159148770) has the molecular formula C30H29ClN6O3 and a molecular weight of 557.05 g/mol. Its IUPAC name is 6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 159148770
• Molecular Formula: C30H29ClN6O3
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.20
• IUPAC Name: 6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(Cl)cc2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)C4C3)c1-2
• InChI: InChI=1S/C30H29ClN6O3/c1-32-23-8-17(31)7-19-18(23)9-24-26(19)27(37-5-4-15-12-35(2)25(15)14-37)21(11-33-24)16-6-20-28(38)22(30(39)40)13-36(3)29(20)34-10-16/h6-8,10-11,13,15,25,32H,4-5,9,12,14H2,1-3H3,(H,39,40)/t15-,25?/m0/s1
• InChIKey: KIZYPIYFHBDEGF-JMTKMGNOSA-N
• XLogP: 4.10
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 159148770) is 6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(Cl)cc2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)C4C3)c1-2.

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

The InChIKey is KIZYPIYFHBDEGF-JMTKMGNOSA-N. The full InChI is InChI=1S/C30H29ClN6O3/c1-32-23-8-17(31)7-19-18(23)9-24-26(19)27(37-5-4-15-12-35(2)25(15)14-37)21(11-33-24)16-6-20-28(38)22(30(39)40)13-36(3)29(20)34-10-16/h6-8,10-11,13,15,25,32H,4-5,9,12,14H2,1-3H3,(H,39,40)/t15-,25?/m0/s1.

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

6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 557.05 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-8-(methylamino)-4-[(6S)-8-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159148770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).