6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid

C36H39N7O4 — CID 176986157

About 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid

6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 176986157) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid
• PubChem CID: 176986157
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(C#CCCC5CCN(c6ccc(C(=O)O)nn6)CC5)ncc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C36H39N7O4/c1-24(44)42-18-13-33-31(23-42)35(40-43(33)28-14-19-47-20-15-28)29-8-4-6-26-21-27(37-22-30(26)29)7-3-2-5-25-11-16-41(17-12-25)34-10-9-32(36(45)46)38-39-34/h4,6,8-10,21-22,25,28H,2,5,11-20,23H2,1H3,(H,45,46)
• InChIKey: XEQISCMMERIMHG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 126.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
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 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid (CID 176986157) is 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid is CC(=O)N1CCc2c(c(-c3cccc4cc(C#CCCC5CCN(c6ccc(C(=O)O)nn6)CC5)ncc34)nn2C2CCOCC2)C1.

What is the InChIKey of 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

The InChIKey is XEQISCMMERIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-24(44)42-18-13-33-31(23-42)35(40-43(33)28-14-19-47-20-15-28)29-8-4-6-26-21-27(37-22-30(26)29)7-3-2-5-25-11-16-41(17-12-25)34-10-9-32(36(45)46)38-39-34/h4,6,8-10,21-22,25,28H,2,5,11-20,23H2,1H3,(H,45,46).

What are the key properties of 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid?

6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 633.75 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]but-3-ynyl]piperidin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 176986157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).