(6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride

C114H107ClF18N6O22 — CID 158128233

IUPAC(6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC(F)(F)F)cc1)=NCC2.COc1cc2ccnc(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1cc2ccnc(Cc3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1cc2ccnc(Cc3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1ccc(CCN)cc1OC.COc1ccc(CCNC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1OC.Cl.O=C(O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO4.C19H20F3NO4.C19H18F3NO3.2C19H16F3NO3.C10H15NO2.C9H7F3O3.ClH/c1-25-15-9-12-7-8-23-17(14(12)10-16(15)26-2)18(24)11-3-5-13(6-4-11)27-19(20,21)22;1-25-16-8-5-14(11-17(16)26-2)9-10-23-18(24)12-13-3-6-15(7-4-13)27-19(20,21)22;3*1-24-17-10-13-7-8-23-16(15(13)11-18(17)25-2)9-12-3-5-14(6-4-12)26-19(20,21)22;1-12-9-4-3-8(5-6-11)7-10(9)13-2;10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14;/h3-10H,1-2H3;3-8,11H,9-10,12H2,1-2H3,(H,23,24);3-6,10-11H,7-9H2,1-2H3;2*3-8,10-11H,9H2,1-2H3;3-4,7H,5-6,11H2,1-2H3;1-4H,5H2,(H,13,14);1H
InChIKeyBEERUGTTXSJOEK-UHFFFAOYSA-N
MW2290.55 g/mol
LogP25.40
Rot. Bonds35

About (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride

(6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride (PubChem CID 158128233) has the molecular formula C114H107ClF18N6O22 and a molecular weight of 2290.55 g/mol. Its IUPAC name is (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name(6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride
PubChem CID158128233
Molecular FormulaC114H107ClF18N6O22
Molecular Weight2290.55 g/mol
Exact Mass2288.68
IUPAC Name(6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC(F)(F)F)cc1)=NCC2.COc1cc2ccnc(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1cc2ccnc(Cc3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1cc2ccnc(Cc3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1ccc(CCN)cc1OC.COc1ccc(CCNC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1OC.Cl.O=C(O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO4.C19H20F3NO4.C19H18F3NO3.2C19H16F3NO3.C10H15NO2.C9H7F3O3.ClH/c1-25-15-9-12-7-8-23-17(14(12)10-16(15)26-2)18(24)11-3-5-13(6-4-11)27-19(20,21)22;1-25-16-8-5-14(11-17(16)26-2)9-10-23-18(24)12-13-3-6-15(7-4-13)27-19(20,21)22;3*1-24-17-10-13-7-8-23-16(15(13)11-18(17)25-2)9-12-3-5-14(6-4-12)26-19(20,21)22;1-12-9-4-3-8(5-6-11)7-10(9)13-2;10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14;/h3-10H,1-2H3;3-8,11H,9-10,12H2,1-2H3,(H,23,24);3-6,10-11H,7-9H2,1-2H3;2*3-8,10-11H,9H2,1-2H3;3-4,7H,5-6,11H2,1-2H3;1-4H,5H2,(H,13,14);1H
InChIKeyBEERUGTTXSJOEK-UHFFFAOYSA-N
XLogP25.40
TPSA326.66 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002290.55
LogP ≤ 525.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride?
The IUPAC name of (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride (CID 158128233) is (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride.
What is the SMILES notation for (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride?
The canonical SMILES for (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride is COc1cc2c(cc1OC)C(Cc1ccc(OC(F)(F)F)cc1)=NCC2.COc1cc2ccnc(C(=O)c3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1cc2ccnc(Cc3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1cc2ccnc(Cc3ccc(OC(F)(F)F)cc3)c2cc1OC.COc1ccc(CCN)cc1OC.COc1ccc(CCNC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1OC.Cl.O=C(O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride?
The InChIKey is BEERUGTTXSJOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4.C19H20F3NO4.C19H18F3NO3.2C19H16F3NO3.C10H15NO2.C9H7F3O3.ClH/c1-25-15-9-12-7-8-23-17(14(12)10-16(15)26-2)18(24)11-3-5-13(6-4-11)27-19(20,21)22;1-25-16-8-5-14(11-17(16)26-2)9-10-23-18(24)12-13-3-6-15(7-4-13)27-19(20,21)22;3*1-24-17-10-13-7-8-23-16(15(13)11-18(17)25-2)9-12-3-5-14(6-4-12)26-19(20,21)22;1-12-9-4-3-8(5-6-11)7-10(9)13-2;10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14;/h3-10H,1-2H3;3-8,11H,9-10,12H2,1-2H3,(H,23,24);3-6,10-11H,7-9H2,1-2H3;2*3-8,10-11H,9H2,1-2H3;3-4,7H,5-6,11H2,1-2H3;1-4H,5H2,(H,13,14);1H.
What are the key properties of (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride?
(6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride has a molecular weight of 2290.55 g/mol, XLogP of 25.40, 35 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxyisoquinolin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide;6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline;bis(6,7-dimethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]isoquinoline);2-[4-(trifluoromethoxy)phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 158128233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).