2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione

C23H27N9O2 — CID 69200441

About 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione

2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 69200441) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

• Compound Name: 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione
• PubChem CID: 69200441
• Molecular Formula: C23H27N9O2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.23
• IUPAC Name: 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(C(C)c3ccc4n[nH]nc4c3)c(=O)c21
• InChI: InChI=1S/C23H27N9O2/c1-4-5-11-31-20-19(25-23(31)30-10-6-7-16(24)13-30)21(33)29(3)32(22(20)34)14(2)15-8-9-17-18(12-15)27-28-26-17/h8-9,12,14,16H,6-7,10-11,13,24H2,1-3H3,(H,26,27,28)
• InChIKey: UZNFJMADSJIIRH-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 132.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione?

The IUPAC name of 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione (CID 69200441) is 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione.

What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione?

The canonical SMILES for 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione is CC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(C(C)c3ccc4n[nH]nc4c3)c(=O)c21.

What is the InChIKey of 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione?

The InChIKey is UZNFJMADSJIIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-4-5-11-31-20-19(25-23(31)30-10-6-7-16(24)13-30)21(33)29(3)32(22(20)34)14(2)15-8-9-17-18(12-15)27-28-26-17/h8-9,12,14,16H,6-7,10-11,13,24H2,1-3H3,(H,26,27,28).

What are the key properties of 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione?

2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 461.53 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopiperidin-1-yl)-5-[1-(2H-benzotriazol-5-yl)ethyl]-3-but-2-ynyl-6-methylimidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 69200441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).