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

C31H31FN6O4 — CID 152830227

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

6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 152830227) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 152830227
• Molecular Formula: C31H31FN6O4
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.24
• IUPAC Name: 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(OC)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)CC43)c1-2
• InChI: InChI=1S/C31H31FN6O4/c1-33-22-9-21(32)29(42-4)25-17(22)8-23-26(25)27(38-6-5-15-12-36(2)14-24(15)38)19(11-34-23)16-7-18-28(39)20(31(40)41)13-37(3)30(18)35-10-16/h7,9-11,13,15,24,33H,5-6,8,12,14H2,1-4H3,(H,40,41)/t15-,24?/m0/s1
• InChIKey: SWBKKRKODWYLNF-FZADBTJQSA-N
• XLogP: 3.59
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 152830227) is 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-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-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(OC)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)CC43)c1-2.

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

The InChIKey is SWBKKRKODWYLNF-FZADBTJQSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-33-22-9-21(32)29(42-4)25-17(22)8-23-26(25)27(38-6-5-15-12-36(2)14-24(15)38)19(11-34-23)16-7-18-28(39)20(31(40)41)13-37(3)30(18)35-10-16/h7,9-11,13,15,24,33H,5-6,8,12,14H2,1-4H3,(H,40,41)/t15-,24?/m0/s1.

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

6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 570.63 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-methoxy-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 152830227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).