7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid

C29H25ClF2N6O3 — CID 146265051

About 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid

7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid (PubChem CID 146265051) has the molecular formula C29H25ClF2N6O3 and a molecular weight of 579.01 g/mol. Its IUPAC name is 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 146265051
• Molecular Formula: C29H25ClF2N6O3
• Molecular Weight: 579.01 g/mol
• Exact Mass: 578.16
• IUPAC Name: 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4c(Cl)cc(C(=O)O)c(=O)n4c3)c(N3CCC4CN(C)C[C@H]43)c12
• InChI: InChI=1S/C29H25ClF2N6O3/c1-33-19-8-18(31)24(32)22-23-26(37-6-5-14-10-36(2)12-21(14)37)16(9-34-27(23)35-25(19)22)13-3-4-20-17(30)7-15(29(40)41)28(39)38(20)11-13/h3-4,7-9,11,14,21,33H,5-6,10,12H2,1-2H3,(H,34,35)(H,40,41)/t14?,21-/m1/s1
• InChIKey: NZIGLZGGABTQBP-OKKPIIHCSA-N
• XLogP: 4.81
• TPSA: 105.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid (CID 146265051) is 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4c(Cl)cc(C(=O)O)c(=O)n4c3)c(N3CCC4CN(C)C[C@H]43)c12.

What is the InChIKey of 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is NZIGLZGGABTQBP-OKKPIIHCSA-N. The full InChI is InChI=1S/C29H25ClF2N6O3/c1-33-19-8-18(31)24(32)22-23-26(37-6-5-14-10-36(2)12-21(14)37)16(9-34-27(23)35-25(19)22)13-3-4-20-17(30)7-15(29(40)41)28(39)38(20)11-13/h3-4,7-9,11,14,21,33H,5-6,10,12H2,1-2H3,(H,34,35)(H,40,41)/t14?,21-/m1/s1.

What are the key properties of 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid?

7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 579.01 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-chloro-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 146265051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).