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

C29H26F3N3O3 — CID 44568608

IUPAC2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4cccc(C(F)(F)F)c4)C3)c2cc1OC
InChIInChI=1S/C29H26F3N3O3/c1-37-26-14-24-19(9-11-33-25(24)15-27(26)38-2)17-35-12-10-22-18(16-35)5-3-8-23(22)28(36)34-21-7-4-6-20(13-21)29(30,31)32/h3-9,11,13-15H,10,12,16-17H2,1-2H3,(H,34,36)
InChIKeyVEKTYPUPLMBHTD-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.08
Rot. Bonds6

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

2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 44568608) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID44568608
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4cccc(C(F)(F)F)c4)C3)c2cc1OC
InChIInChI=1S/C29H26F3N3O3/c1-37-26-14-24-19(9-11-33-25(24)15-27(26)38-2)17-35-12-10-22-18(16-35)5-3-8-23(22)28(36)34-21-7-4-6-20(13-21)29(30,31)32/h3-9,11,13-15H,10,12,16-17H2,1-2H3,(H,34,36)
InChIKeyVEKTYPUPLMBHTD-UHFFFAOYSA-N
XLogP6.08
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 148201
Lucitanib
CID 25031915
Genz-644282
CID 10294813
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CID 11441375
N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
CID 24757938
2-(4-Chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)acetamide
CID 139030518
Ki-11502
CID 11554659
Ibcasertib
CID 49779393
5-(6,7-Dimethoxy-quinolin-3-yl)-1H-pyridin-2-one
CID 11778521
2-Benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3,4-dihydropyrimidin-4-one
CID 11857874
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 15511440
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]quinoline-6-carboxamide
CID 117996828

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 44568608) is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(cccc4C(=O)Nc4cccc(C(F)(F)F)c4)C3)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is VEKTYPUPLMBHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c1-37-26-14-24-19(9-11-33-25(24)15-27(26)38-2)17-35-12-10-22-18(16-35)5-3-8-23(22)28(36)34-21-7-4-6-20(13-21)29(30,31)32/h3-9,11,13-15H,10,12,16-17H2,1-2H3,(H,34,36).
What are the key properties of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 6.08, 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-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 44568608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).