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

C37H40FN9O5 — CID 166661997

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

2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 166661997) has the molecular formula C37H40FN9O5 and a molecular weight of 709.78 g/mol. Its IUPAC name is 2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 166661997
• Molecular Formula: C37H40FN9O5
• Molecular Weight: 709.78 g/mol
• Exact Mass: 709.31
• IUPAC Name: 2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CNc1cc(F)c(C#N)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)OCCOC(=O)C(N)C(C)C)cn4C)c(N3CC[C@H]4CN(C)CC43)c12
• InChI: InChI=1S/C37H40FN9O5/c1-18(2)30(40)37(50)52-9-8-51-36(49)24-16-46(5)35-21(33(24)48)10-20(13-43-35)23-14-42-34-29(32(23)47-7-6-19-15-45(4)17-27(19)47)28-22(12-39)25(38)11-26(41-3)31(28)44-34/h10-11,13-14,16,18-19,27,30,41H,6-9,15,17,40H2,1-5H3,(H,42,44)/t19-,27?,30?/m0/s1
• InChIKey: QLZFINALKULISJ-JYAATUFISA-N
• XLogP: 3.51
• TPSA: 184.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.78
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 166661997) is 2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

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

The canonical SMILES for 2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CNc1cc(F)c(C#N)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)OCCOC(=O)C(N)C(C)C)cn4C)c(N3CC[C@H]4CN(C)CC43)c12.

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

The InChIKey is QLZFINALKULISJ-JYAATUFISA-N. The full InChI is InChI=1S/C37H40FN9O5/c1-18(2)30(40)37(50)52-9-8-51-36(49)24-16-46(5)35-21(33(24)48)10-20(13-43-35)23-14-42-34-29(32(23)47-7-6-19-15-45(4)17-27(19)47)28-22(12-39)25(38)11-26(41-3)31(28)44-34/h10-11,13-14,16,18-19,27,30,41H,6-9,15,17,40H2,1-5H3,(H,42,44)/t19-,27?,30?/m0/s1.

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

2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 709.78 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-3-methylbutanoyl)oxyethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5-cyano-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 166661997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).