2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide

C29H24F3N3O4 — CID 24960309

IUPAC2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc4C3=O)c2cc1OC
InChIInChI=1S/C29H24F3N3O4/c1-38-25-14-23-17(9-11-33-24(23)15-26(25)39-2)16-35-12-10-20-21(7-4-8-22(20)28(35)37)27(36)34-19-6-3-5-18(13-19)29(30,31)32/h3-9,11,13-15H,10,12,16H2,1-2H3,(H,34,36)
InChIKeyQDTRRZNAFLCROX-UHFFFAOYSA-N
MW535.52 g/mol
LogP5.72
Rot. Bonds6

About 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide

2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide (PubChem CID 24960309) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide
PubChem CID24960309
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc4C3=O)c2cc1OC
InChIInChI=1S/C29H24F3N3O4/c1-38-25-14-23-17(9-11-33-24(23)15-26(25)39-2)16-35-12-10-20-21(7-4-8-22(20)28(35)37)27(36)34-19-6-3-5-18(13-19)29(30,31)32/h3-9,11,13-15H,10,12,16H2,1-2H3,(H,34,36)
InChIKeyQDTRRZNAFLCROX-UHFFFAOYSA-N
XLogP5.72
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide?
The IUPAC name of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide (CID 24960309) is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc4C3=O)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide?
The InChIKey is QDTRRZNAFLCROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c1-38-25-14-23-17(9-11-33-24(23)15-26(25)39-2)16-35-12-10-20-21(7-4-8-22(20)28(35)37)27(36)34-19-6-3-5-18(13-19)29(30,31)32/h3-9,11,13-15H,10,12,16H2,1-2H3,(H,34,36).
What are the key properties of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide?
2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide is sourced from PubChem (CID 24960309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).