2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C29H25F4N3O3 — CID 24849200

IUPAC2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C3)c2cc1OC
InChIInChI=1S/C29H25F4N3O3/c1-38-26-13-22-18(8-10-34-25(22)14-27(26)39-2)16-36-11-9-20-17(15-36)4-3-5-21(20)28(37)35-19-6-7-24(30)23(12-19)29(31,32)33/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,35,37)
InChIKeyDIKZOMSAKDGCJP-UHFFFAOYSA-N
MW539.53 g/mol
LogP6.22
Rot. Bonds6

About 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 24849200) has the molecular formula C29H25F4N3O3 and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID24849200
Molecular FormulaC29H25F4N3O3
Molecular Weight539.53 g/mol
Exact Mass539.18
IUPAC Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C3)c2cc1OC
InChIInChI=1S/C29H25F4N3O3/c1-38-26-13-22-18(8-10-34-25(22)14-27(26)39-2)16-36-11-9-20-17(15-36)4-3-5-21(20)28(37)35-19-6-7-24(30)23(12-19)29(31,32)33/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,35,37)
InChIKeyDIKZOMSAKDGCJP-UHFFFAOYSA-N
XLogP6.22
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 56.22
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]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 24849200) is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4ccc(F)c(C(F)(F)F)c4)C3)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is DIKZOMSAKDGCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N3O3/c1-38-26-13-22-18(8-10-34-25(22)14-27(26)39-2)16-36-11-9-20-17(15-36)4-3-5-21(20)28(37)35-19-6-7-24(30)23(12-19)29(31,32)33/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,35,37).
What are the key properties of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 539.53 g/mol, XLogP of 6.22, 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]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 24849200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).