2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile

C29H32N8O2 — CID 59747852

About 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile

2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile (PubChem CID 59747852) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile
• PubChem CID: 59747852
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile
• SMILES: Cc1cc2ccccc2c(Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC3=CCCC3)c(=O)n2CC#N)n1
• InChI: InChI=1S/C29H32N8O2/c1-19-15-21-9-4-5-11-23(21)24(32-19)18-37-28(39)26-25(27(38)36(37)14-12-30)33-29(34-13-6-10-22(31)17-34)35(26)16-20-7-2-3-8-20/h4-5,7,9,11,15,22H,2-3,6,8,10,13-14,16-18,31H2,1H3
• InChIKey: QAFKQHKBYPVNFU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 127.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile?

The IUPAC name of 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile (CID 59747852) is 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile.

What is the SMILES notation for 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile?

The canonical SMILES for 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile is Cc1cc2ccccc2c(Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC3=CCCC3)c(=O)n2CC#N)n1.

What is the InChIKey of 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile?

The InChIKey is QAFKQHKBYPVNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-19-15-21-9-4-5-11-23(21)24(32-19)18-37-28(39)26-25(27(38)36(37)14-12-30)33-29(34-13-6-10-22(31)17-34)35(26)16-20-7-2-3-8-20/h4-5,7,9,11,15,22H,2-3,6,8,10,13-14,16-18,31H2,1H3.

What are the key properties of 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile?

2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile has a molecular weight of 524.63 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-aminopiperidin-1-yl)-3-(cyclopenten-1-ylmethyl)-5-[(3-methylisoquinolin-1-yl)methyl]-4,7-dioxoimidazo[4,5-d]pyridazin-6-yl]acetonitrile is sourced from PubChem (CID 59747852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).