methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C27H25F3N2O6 — CID 59995970

IUPACmethyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H25F3N2O6/c1-35-21-13-16-10-11-32(26(34)31-19-8-4-7-18(12-19)25(33)37-3)24(23(16)22(15-21)36-2)17-6-5-9-20(14-17)38-27(28,29)30/h4-9,12-15,24H,10-11H2,1-3H3,(H,31,34)
InChIKeyVHWGSWDXQUUVKD-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.57
Rot. Bonds6

About methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 59995970) has the molecular formula C27H25F3N2O6 and a molecular weight of 530.50 g/mol. Its IUPAC name is methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID59995970
Molecular FormulaC27H25F3N2O6
Molecular Weight530.50 g/mol
Exact Mass530.17
IUPAC Namemethyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H25F3N2O6/c1-35-21-13-16-10-11-32(26(34)31-19-8-4-7-18(12-19)25(33)37-3)24(23(16)22(15-21)36-2)17-6-5-9-20(14-17)38-27(28,29)30/h4-9,12-15,24H,10-11H2,1-3H3,(H,31,34)
InChIKeyVHWGSWDXQUUVKD-UHFFFAOYSA-N
XLogP5.57
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3-isocyanophenyl)-6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59995912
methyl 3-[[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 59995925
[1-(3,5-dichlorophenyl)-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 59995955
[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 59996008
5-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-2-hydroxybenzoic acid
CID 59995966
methyl 3-[[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92769753
(6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 71040512
6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane
CID 142977639
methyl 3-[[(4R)-4-(3,4-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 39377932
methyl 3-[[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
CID 50759104
methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
CID 4997667
(1R)-6,7-dimethoxy-N-phenyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772459

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 59995970) is methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCc3cc(OC)cc(OC)c3C2c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is VHWGSWDXQUUVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O6/c1-35-21-13-16-10-11-32(26(34)31-19-8-4-7-18(12-19)25(33)37-3)24(23(16)22(15-21)36-2)17-6-5-9-20(14-17)38-27(28,29)30/h4-9,12-15,24H,10-11H2,1-3H3,(H,31,34).
What are the key properties of methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 530.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6,8-dimethoxy-1-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 59995970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).