6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C38H41N9O4 — CID 176986167

About 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 176986167) has the molecular formula C38H41N9O4 and a molecular weight of 687.81 g/mol. Its IUPAC name is 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid
• PubChem CID: 176986167
• Molecular Formula: C38H41N9O4
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.33
• IUPAC Name: 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(CCN6CCN(c7ccc(C(=O)O)nn7)CC6)nc5)ncc34)nn2C2CCOCC2)C1
• InChI: InChI=1S/C38H41N9O4/c1-25(48)46-14-10-35-32(24-46)37(43-47(35)29-11-19-51-20-12-29)30-4-2-3-26-21-34(40-23-31(26)30)27-5-6-28(39-22-27)9-13-44-15-17-45(18-16-44)36-8-7-33(38(49)50)41-42-36/h2-8,21-23,29H,9-20,24H2,1H3,(H,49,50)
• InChIKey: MUYWDXDOZGXGJF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 142.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 176986167) is 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid is CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(CCN6CCN(c7ccc(C(=O)O)nn7)CC6)nc5)ncc34)nn2C2CCOCC2)C1.

What is the InChIKey of 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid?

The InChIKey is MUYWDXDOZGXGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N9O4/c1-25(48)46-14-10-35-32(24-46)37(43-47(35)29-11-19-51-20-12-29)30-4-2-3-26-21-34(40-23-31(26)30)27-5-6-28(39-22-27)9-13-44-15-17-45(18-16-44)36-8-7-33(38(49)50)41-42-36/h2-8,21-23,29H,9-20,24H2,1H3,(H,49,50).

What are the key properties of 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid?

6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 687.81 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-2-pyridinyl]ethyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 176986167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).