7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid

C34H35F2N7O4 — CID 162348981

About 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid

7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 162348981) has the molecular formula C34H35F2N7O4 and a molecular weight of 643.70 g/mol. Its IUPAC name is 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 162348981
• Molecular Formula: C34H35F2N7O4
• Molecular Weight: 643.70 g/mol
• Exact Mass: 643.27
• IUPAC Name: 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4c(CN5CCOCC5)cc(C(=O)O)c(=O)n4c3)c(N3CC[C@H]4CN(C)C[C@H]43)c12
• InChI: InChI=1S/C34H35F2N7O4/c1-37-24-12-23(35)29(36)27-28-31(42-6-5-19-14-40(2)17-26(19)42)22(13-38-32(28)39-30(24)27)18-3-4-25-20(15-41-7-9-47-10-8-41)11-21(34(45)46)33(44)43(25)16-18/h3-4,11-13,16,19,26,37H,5-10,14-15,17H2,1-2H3,(H,38,39)(H,45,46)/t19-,26+/m0/s1
• InChIKey: KBRRCVADXIVJHI-AFMDSPMNSA-N
• XLogP: 3.99
• TPSA: 118.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.70
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid (CID 162348981) is 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3ccc4c(CN5CCOCC5)cc(C(=O)O)c(=O)n4c3)c(N3CC[C@H]4CN(C)C[C@H]43)c12.

What is the InChIKey of 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is KBRRCVADXIVJHI-AFMDSPMNSA-N. The full InChI is InChI=1S/C34H35F2N7O4/c1-37-24-12-23(35)29(36)27-28-31(42-6-5-19-14-40(2)17-26(19)42)22(13-38-32(28)39-30(24)27)18-3-4-25-20(15-41-7-9-47-10-8-41)11-21(34(45)46)33(44)43(25)16-18/h3-4,11-13,16,19,26,37H,5-10,14-15,17H2,1-2H3,(H,38,39)(H,45,46)/t19-,26+/m0/s1.

What are the key properties of 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid?

7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 643.70 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3aS,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-(morpholin-4-ylmethyl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 162348981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).