7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C29H25F3N6O2 — CID 167314232

IUPAC7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2cncc(N3CCc4c(cc(C(O)c5cn(C)cn5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C29H25F3N6O2/c1-16-4-5-17-11-33-12-25(20(17)8-16)38-7-6-19-21(23-13-37(3)35-27(23)29(30,31)32)9-18(10-22(19)28(38)40)26(39)24-14-36(2)15-34-24/h4-5,8-15,26,39H,6-7H2,1-3H3
InChIKeyWILCEEZVMMWARL-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.98
Rot. Bonds4

About 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314232) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167314232
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc2cncc(N3CCc4c(cc(C(O)c5cn(C)cn5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C29H25F3N6O2/c1-16-4-5-17-11-33-12-25(20(17)8-16)38-7-6-19-21(23-13-37(3)35-27(23)29(30,31)32)9-18(10-22(19)28(38)40)26(39)24-14-36(2)15-34-24/h4-5,8-15,26,39H,6-7H2,1-3H3
InChIKeyWILCEEZVMMWARL-UHFFFAOYSA-N
XLogP4.98
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314232) is 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1ccc2cncc(N3CCc4c(cc(C(O)c5cn(C)cn5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is WILCEEZVMMWARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-16-4-5-17-11-33-12-25(20(17)8-16)38-7-6-19-21(23-13-37(3)35-27(23)29(30,31)32)9-18(10-22(19)28(38)40)26(39)24-14-36(2)15-34-24/h4-5,8-15,26,39H,6-7H2,1-3H3.
What are the key properties of 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 546.55 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy-(1-methylimidazol-4-yl)methyl]-2-(6-methylisoquinolin-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).