6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H31N7O3 — CID 155296232

About 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155296232) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 155296232
• Molecular Formula: C31H31N7O3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.25
• IUPAC Name: 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COCC(C)(O)C#Cc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C31H31N7O3/c1-31(39,20-40-2)9-8-21-10-27(30-24(12-32)15-35-38(30)17-21)23-5-6-28(33-14-23)36-18-25-11-26(19-36)37(25)16-22-4-7-29(41-3)34-13-22/h4-7,10,13-15,17,25-26,39H,11,16,18-20H2,1-3H3
• InChIKey: AZUSYDLSCBTUDK-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 112.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155296232) is 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COCC(C)(O)C#Cc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is AZUSYDLSCBTUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-31(39,20-40-2)9-8-21-10-27(30-24(12-32)15-35-38(30)17-21)23-5-6-28(33-14-23)36-18-25-11-26(19-36)37(25)16-22-4-7-29(41-3)34-13-22/h4-7,10,13-15,17,25-26,39H,11,16,18-20H2,1-3H3.

What are the key properties of 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 549.64 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155296232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).