1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile

C28H32N6O — CID 145409463

About 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile

1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 145409463) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile
• PubChem CID: 145409463
• Molecular Formula: C28H32N6O
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.26
• IUPAC Name: 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C#N)C5)ncc34)nn2C2CCCCC2)C1
• InChI: InChI=1S/C28H32N6O/c1-19(35)32-13-11-26-25(18-32)28(31-34(26)22-7-3-2-4-8-22)23-9-5-6-21-14-27(30-16-24(21)23)33-12-10-20(15-29)17-33/h5-6,9,14,16,20,22H,2-4,7-8,10-13,17-18H2,1H3
• InChIKey: MUZNYTLIVFCHDX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 78.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile?

The IUPAC name of 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile (CID 145409463) is 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile is CC(=O)N1CCc2c(c(-c3cccc4cc(N5CCC(C#N)C5)ncc34)nn2C2CCCCC2)C1.

What is the InChIKey of 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile?

The InChIKey is MUZNYTLIVFCHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-19(35)32-13-11-26-25(18-32)28(31-34(26)22-7-3-2-4-8-22)23-9-5-6-21-14-27(30-16-24(21)23)33-12-10-20(15-29)17-33/h5-6,9,14,16,20,22H,2-4,7-8,10-13,17-18H2,1H3.

What are the key properties of 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile?

1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 468.61 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(5-acetyl-1-cyclohexyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)isoquinolin-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 145409463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).