5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide

C25H33N3O5 — CID 42453163

About 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 42453163) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 42453163
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)c1cn(CC(C)C)cc(C(=O)NC(C)C)c1=O)CC2
• InChI: InChI=1S/C25H33N3O5/c1-15(2)11-27-13-19(24(30)26-16(3)4)23(29)20(14-27)25(31)28-8-7-17-9-21(32-5)22(33-6)10-18(17)12-28/h9-10,13-16H,7-8,11-12H2,1-6H3,(H,26,30)
• InChIKey: VOIGLLVVSJACSE-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide (CID 42453163) is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)c1cn(CC(C)C)cc(C(=O)NC(C)C)c1=O)CC2.

What is the InChIKey of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide?

The InChIKey is VOIGLLVVSJACSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-15(2)11-27-13-19(24(30)26-16(3)4)23(29)20(14-27)25(31)28-8-7-17-9-21(32-5)22(33-6)10-18(17)12-28/h9-10,13-16H,7-8,11-12H2,1-6H3,(H,26,30).

What are the key properties of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide?

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylpropyl)-4-oxo-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 42453163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).