6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C31H30F2N7O8P — CID 146509143

About 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146509143) has the molecular formula C31H30F2N7O8P and a molecular weight of 697.59 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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146509143
• Molecular Formula: C31H30F2N7O8P
• Molecular Weight: 697.59 g/mol
• Exact Mass: 697.19
• IUPAC Name: 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CN1C[C@@H]2CCN(c3c(-c4cnc5c(c4)c(=O)c(C(=O)O)cn5C)cnc4[nH]c5c(N(C)C(=O)OCOP(O)O)cc(F)c(F)c5c34)[C@@H]2C1
• InChI: InChI=1S/C31H30F2N7O8P/c1-37-10-14-4-5-40(21(14)12-37)26-17(15-6-16-27(41)18(30(42)43)11-38(2)29(16)35-8-15)9-34-28-23(26)22-24(33)19(32)7-20(25(22)36-28)39(3)31(44)47-13-48-49(45)46/h6-9,11,14,21,45-46H,4-5,10,12-13H2,1-3H3,(H,34,36)(H,42,43)/t14-,21+/m0/s1
• InChIKey: CJMHZIMYVSULCN-LHSJRXKWSA-N
• XLogP: 3.51
• TPSA: 186.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 146509143) is 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-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-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CN1C[C@@H]2CCN(c3c(-c4cnc5c(c4)c(=O)c(C(=O)O)cn5C)cnc4[nH]c5c(N(C)C(=O)OCOP(O)O)cc(F)c(F)c5c34)[C@@H]2C1.

What is the InChIKey of 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is CJMHZIMYVSULCN-LHSJRXKWSA-N. The full InChI is InChI=1S/C31H30F2N7O8P/c1-37-10-14-4-5-40(21(14)12-37)26-17(15-6-16-27(41)18(30(42)43)11-38(2)29(16)35-8-15)9-34-28-23(26)22-24(33)19(32)7-20(25(22)36-28)39(3)31(44)47-13-48-49(45)46/h6-9,11,14,21,45-46H,4-5,10,12-13H2,1-3H3,(H,34,36)(H,42,43)/t14-,21+/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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 697.59 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 12 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]-8-[dihydroxyphosphanyloxymethoxycarbonyl(methyl)amino]-5,6-difluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146509143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).