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

C30H31FN8O3 — CID 153198032

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

6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 153198032) has the molecular formula C30H31FN8O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is 6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 153198032
• Molecular Formula: C30H31FN8O3
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.25
• IUPAC Name: 6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCNn1cc(C(=O)O)c(=O)c2cc(-c3cnc4[nH]c5c(NC)cc(F)cc5c4c3N3CCC4CN(C)C[C@H]43)cnc21
• InChI: InChI=1S/C30H31FN8O3/c1-4-35-39-13-21(30(41)42)27(40)19-7-16(10-34-29(19)39)20-11-33-28-24(18-8-17(31)9-22(32-2)25(18)36-28)26(20)38-6-5-15-12-37(3)14-23(15)38/h7-11,13,15,23,32,35H,4-6,12,14H2,1-3H3,(H,33,36)(H,41,42)/t15?,23-/m1/s1
• InChIKey: WJIWTHKUOLJHKQ-RYDFDWSBSA-N
• XLogP: 3.68
• TPSA: 131.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 153198032) is 6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCNn1cc(C(=O)O)c(=O)c2cc(-c3cnc4[nH]c5c(NC)cc(F)cc5c4c3N3CCC4CN(C)C[C@H]43)cnc21.

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

The InChIKey is WJIWTHKUOLJHKQ-RYDFDWSBSA-N. The full InChI is InChI=1S/C30H31FN8O3/c1-4-35-39-13-21(30(41)42)27(40)19-7-16(10-34-29(19)39)20-11-33-28-24(18-8-17(31)9-22(32-2)25(18)36-28)26(20)38-6-5-15-12-37(3)14-23(15)38/h7-11,13,15,23,32,35H,4-6,12,14H2,1-3H3,(H,33,36)(H,41,42)/t15?,23-/m1/s1.

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

6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 570.63 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(ethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 153198032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).