6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C30H30ClN7O3 — CID 160729113

About 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 160729113) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 g/mol. Its IUPAC name is 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 160729113
• Molecular Formula: C30H30ClN7O3
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.21
• IUPAC Name: 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(Cl)cc2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CC[C@H]4CN(C)C[C@H]43)c1-2
• InChI: InChI=1S/C30H30ClN7O3/c1-32-23-8-17(31)7-19-18(23)9-24-26(19)27(37-5-4-15-12-36(3)14-25(15)37)21(11-34-24)16-6-20-28(39)22(30(40)41)13-38(33-2)29(20)35-10-16/h6-8,10-11,13,15,25,32-33H,4-5,9,12,14H2,1-3H3,(H,40,41)/t15-,25+/m0/s1
• InChIKey: RUCCDLWOBMOZKM-ODCWNRFASA-N
• XLogP: 3.74
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 160729113) is 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(Cl)cc2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CC[C@H]4CN(C)C[C@H]43)c1-2.

What is the InChIKey of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is RUCCDLWOBMOZKM-ODCWNRFASA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-32-23-8-17(31)7-19-18(23)9-24-26(19)27(37-5-4-15-12-36(3)14-25(15)37)21(11-34-24)16-6-20-28(39)22(30(40)41)13-38(33-2)29(20)35-10-16/h6-8,10-11,13,15,25,32-33H,4-5,9,12,14H2,1-3H3,(H,40,41)/t15-,25+/m0/s1.

What are the key properties of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 572.07 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-chloro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 160729113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).