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

C33H31FN7O9P — CID 159544267

About 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-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-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 159544267) has the molecular formula C33H31FN7O9P and a molecular weight of 719.62 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-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-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,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 159544267
• Molecular Formula: C33H31FN7O9P
• Molecular Weight: 719.62 g/mol
• Exact Mass: 719.19
• IUPAC Name: 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: [C-]#[N+]c1c(F)cc(N(C)C(=O)OCOP(=O)(O)O)c2c1-c1c(ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c1N1CC[C@H]3CN(C)C[C@H]31)C2
• InChI: InChI=1S/C33H31FN7O9P/c1-35-28-22(34)9-24(40(4)33(45)49-15-50-51(46,47)48)18-8-23-27(26(18)28)29(41-6-5-16-12-38(2)14-25(16)41)20(11-36-23)17-7-19-30(42)21(32(43)44)13-39(3)31(19)37-10-17/h7,9-11,13,16,25H,5-6,8,12,14-15H2,2-4H3,(H,43,44)(H2,46,47,48)/t16-,25+/m0/s1
• InChIKey: UCYRPIDVTAEKHU-IVCQMTBJSA-N
• XLogP: 3.73
• TPSA: 192.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-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,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 159544267) is 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-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,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-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,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is [C-]#[N+]c1c(F)cc(N(C)C(=O)OCOP(=O)(O)O)c2c1-c1c(ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c1N1CC[C@H]3CN(C)C[C@H]31)C2.

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-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is UCYRPIDVTAEKHU-IVCQMTBJSA-N. The full InChI is InChI=1S/C33H31FN7O9P/c1-35-28-22(34)9-24(40(4)33(45)49-15-50-51(46,47)48)18-8-23-27(26(18)28)29(41-6-5-16-12-38(2)14-25(16)41)20(11-36-23)17-7-19-30(42)21(32(43)44)13-39(3)31(19)37-10-17/h7,9-11,13,16,25H,5-6,8,12,14-15H2,2-4H3,(H,43,44)(H2,46,47,48)/t16-,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-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-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-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 719.62 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-fluoro-5-isocyano-8-[methyl(phosphonooxymethoxycarbonyl)amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159544267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).