benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C45H44FN7O5 — CID 170090402

About benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 170090402) has the molecular formula C45H44FN7O5 and a molecular weight of 781.89 g/mol. Its IUPAC name is benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 170090402
• Molecular Formula: C45H44FN7O5
• Molecular Weight: 781.89 g/mol
• Exact Mass: 781.34
• IUPAC Name: benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCC1=CCC2[C@@H](CCN2c2c(-c3cnc4c(c3)c(=O)c(C(=O)OCc3ccccc3)cn4C)cnc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)c(C#N)c4c23)C1
• InChI: InChI=1S/C45H44FN7O5/c1-7-25-13-14-34-27(17-25)15-16-53(34)39-31(28-18-29-40(54)32(23-51(5)42(29)49-21-28)43(55)57-24-26-11-9-8-10-12-26)22-48-41-37(39)36-30(20-47)33(46)19-35(38(36)50-41)52(6)44(56)58-45(2,3)4/h8-13,18-19,21-23,27,34H,7,14-17,24H2,1-6H3,(H,48,50)/t27-,34?/m0/s1
• InChIKey: UYFZXPCZHAHHTN-DVRVPOOOSA-N
• XLogP: 8.69
• TPSA: 146.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.89
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 170090402) is benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCC1=CCC2[C@@H](CCN2c2c(-c3cnc4c(c3)c(=O)c(C(=O)OCc3ccccc3)cn4C)cnc3[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)c(C#N)c4c23)C1.

What is the InChIKey of benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is UYFZXPCZHAHHTN-DVRVPOOOSA-N. The full InChI is InChI=1S/C45H44FN7O5/c1-7-25-13-14-34-27(17-25)15-16-53(34)39-31(28-18-29-40(54)32(23-51(5)42(29)49-21-28)43(55)57-24-26-11-9-8-10-12-26)22-48-41-37(39)36-30(20-47)33(46)19-35(38(36)50-41)52(6)44(56)58-45(2,3)4/h8-13,18-19,21-23,27,34H,7,14-17,24H2,1-6H3,(H,48,50)/t27-,34?/m0/s1.

What are the key properties of benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 781.89 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[4-[(3aR)-5-ethyl-2,3,3a,4,7,7a-hexahydroindol-1-yl]-5-cyano-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 170090402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).