6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile

C29H32N7O3+ — CID 154815726

About 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile

6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile (PubChem CID 154815726) has the molecular formula C29H32N7O3+ and a molecular weight of 526.62 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile
• PubChem CID: 154815726
• Molecular Formula: C29H32N7O3+
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.26
• IUPAC Name: 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile
• SMILES: COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC(C)(C)O)c[n+]5[nH]cc(C#N)c45)cn2)C3)cn1
• InChI: InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/p+1/t22-,23+
• InChIKey: XIIOFHFUYBLOLW-ZRZAMGCNSA-O
• XLogP: 2.70
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile?

The IUPAC name of 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile (CID 154815726) is 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile.

What is the SMILES notation for 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile?

The canonical SMILES for 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile is COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC(C)(C)O)c[n+]5[nH]cc(C#N)c45)cn2)C3)cn1.

What is the InChIKey of 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile?

The InChIKey is XIIOFHFUYBLOLW-ZRZAMGCNSA-O. The full InChI is InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/p+1/t22-,23+.

What are the key properties of 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile?

6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile has a molecular weight of 526.62 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-2-methylpropoxy)-4-[6-[(1S,5R)-6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrazolo[1,5-a]pyridin-8-ium-3-carbonitrile is sourced from PubChem (CID 154815726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).