benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C40H36ClFN8O5 — CID 146454755

About benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 146454755) has the molecular formula C40H36ClFN8O5 and a molecular weight of 763.23 g/mol. Its IUPAC name is benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 146454755
• Molecular Formula: C40H36ClFN8O5
• Molecular Weight: 763.23 g/mol
• Exact Mass: 762.25
• IUPAC Name: benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CC(Cl)OC(=O)N(C)c1cc(F)c(C#N)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)OCc3ccccc3)cn4C)c(N3CC[C@H]4CN(C)C[C@H]43)c12
• InChI: InChI=1S/C40H36ClFN8O5/c1-21(41)55-40(53)49(4)30-13-29(42)26(14-43)32-33-35(50-11-10-23-17-47(2)19-31(23)50)27(16-44-37(33)46-34(30)32)24-12-25-36(51)28(18-48(3)38(25)45-15-24)39(52)54-20-22-8-6-5-7-9-22/h5-9,12-13,15-16,18,21,23,31H,10-11,17,19-20H2,1-4H3,(H,44,46)/t21?,23-,31+/m0/s1
• InChIKey: AJBSOSWHIMVZHG-HNXAQLQQSA-N
• XLogP: 6.30
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.23
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 146454755) is benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CC(Cl)OC(=O)N(C)c1cc(F)c(C#N)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)OCc3ccccc3)cn4C)c(N3CC[C@H]4CN(C)C[C@H]43)c12.

What is the InChIKey of benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is AJBSOSWHIMVZHG-HNXAQLQQSA-N. The full InChI is InChI=1S/C40H36ClFN8O5/c1-21(41)55-40(53)49(4)30-13-29(42)26(14-43)32-33-35(50-11-10-23-17-47(2)19-31(23)50)27(16-44-37(33)46-34(30)32)24-12-25-36(51)28(18-48(3)38(25)45-15-24)39(52)54-20-22-8-6-5-7-9-22/h5-9,12-13,15-16,18,21,23,31H,10-11,17,19-20H2,1-4H3,(H,44,46)/t21?,23-,31+/m0/s1.

What are the key properties of benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 763.23 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-8-[1-chloroethoxycarbonyl(methyl)amino]-5-cyano-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 146454755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).