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

C28H23F3N6O2 — CID 167314447

IUPAC7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cnc2cccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C28H23F3N6O2/c1-35-15-23(26(34-35)28(29,30)31)20-10-17(14-36-9-7-32-16-36)11-21-19(20)6-8-37(27(21)38)25-5-3-4-24-22(25)12-18(39-2)13-33-24/h3-5,7,9-13,15-16H,6,8,14H2,1-2H3
InChIKeyOHQJCMRWBTXWPF-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.11
Rot. Bonds5

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

7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314447) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID167314447
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cnc2cccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C28H23F3N6O2/c1-35-15-23(26(34-35)28(29,30)31)20-10-17(14-36-9-7-32-16-36)11-21-19(20)6-8-37(27(21)38)25-5-3-4-24-22(25)12-18(39-2)13-33-24/h3-5,7,9-13,15-16H,6,8,14H2,1-2H3
InChIKeyOHQJCMRWBTXWPF-UHFFFAOYSA-N
XLogP5.11
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314447) is 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is COc1cnc2cccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OHQJCMRWBTXWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-35-15-23(26(34-35)28(29,30)31)20-10-17(14-36-9-7-32-16-36)11-21-19(20)6-8-37(27(21)38)25-5-3-4-24-22(25)12-18(39-2)13-33-24/h3-5,7,9-13,15-16H,6,8,14H2,1-2H3.
What are the key properties of 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 532.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-2-(3-methoxyquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).