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

C27H26F3N5O3 — CID 166118848

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(CN2CCc3c(cc(Cn4ccnc4)cc3-n3nc(C)cc3C(F)(F)F)C2=O)c(OC)c1
InChIInChI=1S/C27H26F3N5O3/c1-17-10-25(27(28,29)30)35(32-17)23-12-18(14-33-9-7-31-16-33)11-22-21(23)6-8-34(26(22)36)15-19-4-5-20(37-2)13-24(19)38-3/h4-5,7,9-13,16H,6,8,14-15H2,1-3H3
InChIKeyOKBARHIHMBRYON-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.66
Rot. Bonds7

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

2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166118848) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID166118848
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(CN2CCc3c(cc(Cn4ccnc4)cc3-n3nc(C)cc3C(F)(F)F)C2=O)c(OC)c1
InChIInChI=1S/C27H26F3N5O3/c1-17-10-25(27(28,29)30)35(32-17)23-12-18(14-33-9-7-31-16-33)11-22-21(23)6-8-34(26(22)36)15-19-4-5-20(37-2)13-24(19)38-3/h4-5,7,9-13,16H,6,8,14-15H2,1-3H3
InChIKeyOKBARHIHMBRYON-UHFFFAOYSA-N
XLogP4.66
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate
CID 166118876
2-(8-ethyl-6-methoxyquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314268
4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxy-N,2-dimethylquinoline-8-carboxamide
CID 167314359
7-(imidazol-1-ylmethyl)-2-[6-methoxy-2-methyl-8-(4-methylpiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314461
2-(6-ethyl-8-methoxyisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314231
ethyl 4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-methoxyquinoline-8-carboxylate
CID 167314465
1-[(2,5-dimethoxyphenyl)methyl]imidazole
CID 82079239
7-(imidazol-1-ylmethyl)-2-[6-methoxy-2-methyl-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314335
7-(imidazol-1-ylmethyl)-2-[6-methoxy-8-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314240
2-(1,2-dimethylpyrrolo[2,3-b]pyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314329
bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one (CID 166118848) is 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one is COc1ccc(CN2CCc3c(cc(Cn4ccnc4)cc3-n3nc(C)cc3C(F)(F)F)C2=O)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OKBARHIHMBRYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-17-10-25(27(28,29)30)35(32-17)23-12-18(14-33-9-7-31-16-33)11-22-21(23)6-8-34(26(22)36)15-19-4-5-20(37-2)13-24(19)38-3/h4-5,7,9-13,16H,6,8,14-15H2,1-3H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one?
2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 525.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166118848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).