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

C31H33N7O2 — CID 170220902

About 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylidenepentoxy)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-methylidenepentoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 170220902) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 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-methylidenepentoxy)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-methylidenepentoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 170220902
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylidenepentoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C=C(CCC)COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C31H33N7O2/c1-4-5-21(2)20-40-27-11-28(31-24(12-32)15-35-38(31)19-27)23-7-8-29(33-14-23)36-17-25-10-26(18-36)37(25)16-22-6-9-30(39-3)34-13-22/h6-9,11,13-15,19,25-26H,2,4-5,10,16-18,20H2,1,3H3
• InChIKey: UOBWDAZXFMBBDX-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 91.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-methylidenepentoxy)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-methylidenepentoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 170220902) is 4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-(2-methylidenepentoxy)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-methylidenepentoxy)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-methylidenepentoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is C=C(CCC)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-methylidenepentoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is UOBWDAZXFMBBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-4-5-21(2)20-40-27-11-28(31-24(12-32)15-35-38(31)19-27)23-7-8-29(33-14-23)36-17-25-10-26(18-36)37(25)16-22-6-9-30(39-3)34-13-22/h6-9,11,13-15,19,25-26H,2,4-5,10,16-18,20H2,1,3H3.

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-methylidenepentoxy)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-methylidenepentoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 535.65 g/mol, XLogP of 4.87, 10 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-methylidenepentoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 170220902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).