4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one

C25H27N7O2 — CID 21054380

About 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one

4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 21054380) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one
• PubChem CID: 21054380
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3cn(C)c(=O)c4ccccc34)c(=O)c21
• InChI: InChI=1S/C25H27N7O2/c1-3-4-12-31-22-21(28-25(31)30-11-7-8-18(26)16-30)13-27-32(24(22)34)15-17-14-29(2)23(33)20-10-6-5-9-19(17)20/h5-6,9-10,13-14,18H,7-8,11-12,15-16,26H2,1-2H3/t18-/m1/s1
• InChIKey: IDIRJNIPVHYYSY-GOSISDBHSA-N
• XLogP: 1.44
• TPSA: 103.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	1.44
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 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one?

The IUPAC name of 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one (CID 21054380) is 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one.

What is the SMILES notation for 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one?

The canonical SMILES for 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3cn(C)c(=O)c4ccccc34)c(=O)c21.

What is the InChIKey of 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one?

The InChIKey is IDIRJNIPVHYYSY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-4-12-31-22-21(28-25(31)30-11-7-8-18(26)16-30)13-27-32(24(22)34)15-17-14-29(2)23(33)20-10-6-5-9-19(17)20/h5-6,9-10,13-14,18H,7-8,11-12,15-16,26H2,1-2H3/t18-/m1/s1.

What are the key properties of 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one?

4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 457.54 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 21054380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).