6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C34H32FN9O7 — CID 146454612

About 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146454612) has the molecular formula C34H32FN9O7 and a molecular weight of 697.68 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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146454612
• Molecular Formula: C34H32FN9O7
• Molecular Weight: 697.68 g/mol
• Exact Mass: 697.24
• IUPAC Name: 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: COC(=O)CN(OC(=O)CN)c1cc(F)c(C#N)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)C[C@H]43)c12
• InChI: InChI=1S/C34H32FN9O7/c1-41-12-16-4-5-43(24(16)14-41)30-20(17-6-18-31(47)21(34(48)49)13-42(2)33(18)39-10-17)11-38-32-28(30)27-19(8-36)22(35)7-23(29(27)40-32)44(15-26(46)50-3)51-25(45)9-37/h6-7,10-11,13,16,24H,4-5,9,12,14-15,37H2,1-3H3,(H,38,40)(H,48,49)/t16-,24+/m0/s1
• InChIKey: ZMBOOOSCSYLBDI-UPCLLVRISA-N
• XLogP: 1.88
• TPSA: 213.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.68
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 146454612) is 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is COC(=O)CN(OC(=O)CN)c1cc(F)c(C#N)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CC[C@H]4CN(C)C[C@H]43)c12.

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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is ZMBOOOSCSYLBDI-UPCLLVRISA-N. The full InChI is InChI=1S/C34H32FN9O7/c1-41-12-16-4-5-43(24(16)14-41)30-20(17-6-18-31(47)21(34(48)49)13-42(2)33(18)39-10-17)11-38-32-28(30)27-19(8-36)22(35)7-23(29(27)40-32)44(15-26(46)50-3)51-25(45)9-37/h6-7,10-11,13,16,24H,4-5,9,12,14-15,37H2,1-3H3,(H,38,40)(H,48,49)/t16-,24+/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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 697.68 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(2-aminoacetyl)oxy-(2-methoxy-2-oxoethyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146454612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).