1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C34H42N8O2 — CID 177123398

About 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 177123398) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 177123398
• Molecular Formula: C34H42N8O2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.34
• IUPAC Name: 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C6CCN(C7CCNCC7)C6)c5)ncc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C34H42N8O2/c1-23(43)39-14-8-33-31(22-39)34(38-42(33)27-9-15-44-16-10-27)29-4-2-3-24-17-32(36-19-30(24)29)25-18-37-41(20-25)28-7-13-40(21-28)26-5-11-35-12-6-26/h2-4,17-20,26-28,35H,5-16,21-22H2,1H3
• InChIKey: QLARYGCBDCREPA-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 93.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 177123398) is 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C6CCN(C7CCNCC7)C6)c5)ncc34)nn2C2CCOCC2)C1.

What is the InChIKey of 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is QLARYGCBDCREPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O2/c1-23(43)39-14-8-33-31(22-39)34(38-42(33)27-9-15-44-16-10-27)29-4-2-3-24-17-32(36-19-30(24)29)25-18-37-41(20-25)28-7-13-40(21-28)26-5-11-35-12-6-26/h2-4,17-20,26-28,35H,5-16,21-22H2,1H3.

What are the key properties of 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 594.76 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(oxan-4-yl)-3-[3-[1-(1-piperidin-4-ylpyrrolidin-3-yl)pyrazol-4-yl]isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 177123398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).