2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C30H28F3N7O3 — CID 166118813

About 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166118813) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 166118813
• Molecular Formula: C30H28F3N7O3
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCc1nc(N2CCc3c(cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c2cc(OC)c(OC)cc2n1
• InChI: InChI=1S/C30H28F3N7O3/c1-5-26-35-23-13-25(43-4)24(42-3)12-21(23)28(36-26)40-8-6-18-19(22-15-38(2)37-27(22)30(31,32)33)10-17(11-20(18)29(40)41)14-39-9-7-34-16-39/h7,9-13,15-16H,5-6,8,14H2,1-4H3
• InChIKey: OQXRINLXUQWBJM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 100.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 166118813) is 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1nc(N2CCc3c(cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c2cc(OC)c(OC)cc2n1.

What is the InChIKey of 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is OQXRINLXUQWBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c1-5-26-35-23-13-25(43-4)24(42-3)12-21(23)28(36-26)40-8-6-18-19(22-15-38(2)37-27(22)30(31,32)33)10-17(11-20(18)29(40)41)14-39-9-7-34-16-39/h7,9-13,15-16H,5-6,8,14H2,1-4H3.

What are the key properties of 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 591.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethyl-6,7-dimethoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166118813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).