4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

C30H29N7O2 — CID 167072032

About 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167072032) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167072032
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C#CC(C)COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C30H29N7O2/c1-4-20(2)19-39-26-10-27(30-23(11-31)14-34-37(30)18-26)22-6-7-28(32-13-22)35-16-24-9-25(17-35)36(24)15-21-5-8-29(38-3)33-12-21/h1,5-8,10,12-14,18,20,24-25H,9,15-17,19H2,2-3H3
• InChIKey: INEAQSAPLRPGHO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 91.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167072032) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is C#CC(C)COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is INEAQSAPLRPGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-4-20(2)19-39-26-10-27(30-23(11-31)14-34-37(30)18-26)22-6-7-28(32-13-22)35-16-24-9-25(17-35)36(24)15-21-5-8-29(38-3)33-12-21/h1,5-8,10,12-14,18,20,24-25H,9,15-17,19H2,2-3H3.

What are the key properties of 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 519.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylbut-3-ynoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167072032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).