8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline

C32H38F2N5O2+ — CID 166772101

About 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline

8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline (PubChem CID 166772101) has the molecular formula C32H38F2N5O2+ and a molecular weight of 562.69 g/mol. Its IUPAC name is 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline.

Molecular Properties

• Compound Name: 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline
• PubChem CID: 166772101
• Molecular Formula: C32H38F2N5O2+
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.30
• IUPAC Name: 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline
• SMILES: COC(C)(C)Cc1nc([N+]23CCN(CC2)CC3)c2cc3c(cnn3C3CCCCO3)cc2c1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C32H38F2N5O2/c1-32(2,40-3)19-27-30(21-7-8-25(33)26(34)17-21)23-16-22-20-35-38(29-6-4-5-15-41-29)28(22)18-24(23)31(36-27)39-12-9-37(10-13-39)11-14-39/h7-8,16-18,20,29H,4-6,9-15,19H2,1-3H3/q+1
• InChIKey: DQIMCOVUMJBDEJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline?

The IUPAC name of 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline (CID 166772101) is 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline.

What is the SMILES notation for 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline?

The canonical SMILES for 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline is COC(C)(C)Cc1nc([N+]23CCN(CC2)CC3)c2cc3c(cnn3C3CCCCO3)cc2c1-c1ccc(F)c(F)c1.

What is the InChIKey of 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline?

The InChIKey is DQIMCOVUMJBDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N5O2/c1-32(2,40-3)19-27-30(21-7-8-25(33)26(34)17-21)23-16-22-20-35-38(29-6-4-5-15-41-29)28(22)18-24(23)31(36-27)39-12-9-37(10-13-39)11-14-39/h7-8,16-18,20,29H,4-6,9-15,19H2,1-3H3/q+1.

What are the key properties of 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline?

8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline has a molecular weight of 562.69 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline is sourced from PubChem (CID 166772101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).