1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid

C34H37F2N6O7P — CID 162455357

About 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid

1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 162455357) has the molecular formula C34H37F2N6O7P and a molecular weight of 710.68 g/mol. Its IUPAC name is 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 162455357
• Molecular Formula: C34H37F2N6O7P
• Molecular Weight: 710.68 g/mol
• Exact Mass: 710.24
• IUPAC Name: 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c3c(N4CC[C@H]5CN(C)C[C@H]54)c(-c4cc(C(=O)O)c(=O)n5ccccc45)cn(COP(=O)(O)OC(C)(C)C)c-3nc12
• InChI: InChI=1S/C34H37F2N6O7P/c1-34(2,3)49-50(46,47)48-17-40-15-21(19-12-20(33(44)45)32(43)42-10-7-6-8-24(19)42)30(41-11-9-18-14-39(5)16-25(18)41)27-26-28(36)22(35)13-23(37-4)29(26)38-31(27)40/h6-8,10,12-13,15,18,25,37H,9,11,14,16-17H2,1-5H3,(H,44,45)(H,46,47)/t18-,25+/m0/s1
• InChIKey: YZAILAUVWDNNOQ-AVRWGWEMSA-N
• XLogP: 5.47
• TPSA: 150.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (CID 162455357) is 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is CNc1cc(F)c(F)c2c3c(N4CC[C@H]5CN(C)C[C@H]54)c(-c4cc(C(=O)O)c(=O)n5ccccc45)cn(COP(=O)(O)OC(C)(C)C)c-3nc12.

What is the InChIKey of 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is YZAILAUVWDNNOQ-AVRWGWEMSA-N. The full InChI is InChI=1S/C34H37F2N6O7P/c1-34(2,3)49-50(46,47)48-17-40-15-21(19-12-20(33(44)45)32(43)42-10-7-6-8-24(19)42)30(41-11-9-18-14-39(5)16-25(18)41)27-26-28(36)22(35)13-23(37-4)29(26)38-31(27)40/h6-8,10,12-13,15,18,25,37H,9,11,14,16-17H2,1-5H3,(H,44,45)(H,46,47)/t18-,25+/m0/s1.

What are the key properties of 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 710.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-1-[[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-8-(methylamino)pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 162455357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).