7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C29H29F3N6O2 — CID 166118904

IUPAC7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(nc1C)CCCC2N1CCc2c(cc(Cn3ccnc3)cc2-c2cn(C)nc2C(F)(F)F)C1=O
InChIInChI=1S/C29H29F3N6O2/c1-17-26(40-3)13-22-24(34-17)5-4-6-25(22)38-9-7-19-20(23-15-36(2)35-27(23)29(30,31)32)11-18(12-21(19)28(38)39)14-37-10-8-33-16-37/h8,10-13,15-16,25H,4-7,9,14H2,1-3H3
InChIKeyURAHDZNJAHIRKC-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.14
Rot. Bonds5

About 7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166118904) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID166118904
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(nc1C)CCCC2N1CCc2c(cc(Cn3ccnc3)cc2-c2cn(C)nc2C(F)(F)F)C1=O
InChIInChI=1S/C29H29F3N6O2/c1-17-26(40-3)13-22-24(34-17)5-4-6-25(22)38-9-7-19-20(23-15-36(2)35-27(23)29(30,31)32)11-18(12-21(19)28(38)39)14-37-10-8-33-16-37/h8,10-13,15-16,25H,4-7,9,14H2,1-3H3
InChIKeyURAHDZNJAHIRKC-UHFFFAOYSA-N
XLogP5.14
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-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-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 166118904) is 7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-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-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-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-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is COc1cc2c(nc1C)CCCC2N1CCc2c(cc(Cn3ccnc3)cc2-c2cn(C)nc2C(F)(F)F)C1=O.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is URAHDZNJAHIRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-17-26(40-3)13-22-24(34-17)5-4-6-25(22)38-9-7-19-20(23-15-36(2)35-27(23)29(30,31)32)11-18(12-21(19)28(38)39)14-37-10-8-33-16-37/h8,10-13,15-16,25H,4-7,9,14H2,1-3H3.
What are the key properties of 7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
7-(imidazol-1-ylmethyl)-2-(3-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 550.59 g/mol, XLogP of 5.14, 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-methoxy-2-methyl-5,6,7,8-tetrahydroquinolin-5-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166118904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).