(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone

C24H28N6O3 — CID 90514878

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone (PubChem CID 90514878) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
• PubChem CID: 90514878
• Molecular Formula: C24H28N6O3
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.22
• IUPAC Name: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)C1CCCN(c3ccc(-n4ccnc4)nn3)C1)CC2
• InChI: InChI=1S/C24H28N6O3/c1-32-20-12-17-7-10-29(15-19(17)13-21(20)33-2)24(31)18-4-3-9-28(14-18)22-5-6-23(27-26-22)30-11-8-25-16-30/h5-6,8,11-13,16,18H,3-4,7,9-10,14-15H2,1-2H3
• InChIKey: KTLGVIPRGKZIPT-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone?

The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone (CID 90514878) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone.

What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone?

The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone is COc1cc2c(cc1OC)CN(C(=O)C1CCCN(c3ccc(-n4ccnc4)nn3)C1)CC2.

What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone?

The InChIKey is KTLGVIPRGKZIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-32-20-12-17-7-10-29(15-19(17)13-21(20)33-2)24(31)18-4-3-9-28(14-18)22-5-6-23(27-26-22)30-11-8-25-16-30/h5-6,8,11-13,16,18H,3-4,7,9-10,14-15H2,1-2H3.

What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone?

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone has a molecular weight of 448.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyridazin-3-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 90514878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).