2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C25H21F3N4O2 — CID 175792442

IUPAC2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)cccc2nc1C
InChIInChI=1S/C25H21F3N4O2/c1-14-22(34-3)12-18-20(29-14)8-5-9-21(18)32-11-10-16-15(6-4-7-17(16)24(32)33)19-13-31(2)30-23(19)25(26,27)28/h4-9,12-13H,10-11H2,1-3H3
InChIKeyAPVGEYSRLURMDF-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.17
Rot. Bonds3

About 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 175792442) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID175792442
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)cccc2nc1C
InChIInChI=1S/C25H21F3N4O2/c1-14-22(34-3)12-18-20(29-14)8-5-9-21(18)32-11-10-16-15(6-4-7-17(16)24(32)33)19-13-31(2)30-23(19)25(26,27)28/h4-9,12-13H,10-11H2,1-3H3
InChIKeyAPVGEYSRLURMDF-UHFFFAOYSA-N
XLogP5.17
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 175792442) is 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is COc1cc2c(N3CCc4c(cccc4-c4cn(C)nc4C(F)(F)F)C3=O)cccc2nc1C.
What is the InChIKey of 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is APVGEYSRLURMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-14-22(34-3)12-18-20(29-14)8-5-9-21(18)32-11-10-16-15(6-4-7-17(16)24(32)33)19-13-31(2)30-23(19)25(26,27)28/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 466.46 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2-methylquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175792442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).