1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline

C127H110BrClN8O11 — CID 158270968

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1cccnc1.CCOc1cc2c(cc1OCC)C(c1cc3c(cc1Br)OCO3)NCC2.CCOc1ccccc1/C=C/c1ccc2cccc(O)c2n1.COc1ccc(/C=C/c2ccc3ccccc3n2)cc1.COc1ccc(C)cc1/C=C/c1ccc2ccccc2n1.Cc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O.Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12
InChIInChI=1S/C20H22BrNO4.C19H17NO2.C19H17NO.C18H15NO2.C18H15NO.C17H12ClNO.C16H12N2/c1-3-23-16-7-12-5-6-22-20(13(12)8-17(16)24-4-2)14-9-18-19(10-15(14)21)26-11-25-18;1-2-22-18-9-4-3-6-14(18)10-12-16-13-11-15-7-5-8-17(21)19(15)20-16;1-14-7-12-19(21-2)16(13-14)9-11-17-10-8-15-5-3-4-6-18(15)20-17;1-12-4-2-6-14(18(12)21)9-11-15-10-8-13-5-3-7-16(20)17(13)19-15;1-20-17-12-7-14(8-13-17)6-10-16-11-9-15-4-2-3-5-18(15)19-16;18-15-6-2-1-4-12(15)8-10-14-11-9-13-5-3-7-16(20)17(13)19-14;1-2-6-16-14(5-1)8-10-15(18-16)9-7-13-4-3-11-17-12-13/h7-10,20,22H,3-6,11H2,1-2H3;3-13,21H,2H2,1H3;3-13H,1-2H3;2-11,20-21H,1H3;2-13H,1H3;1-11,20H;1-12H/b;12-10+;2*11-9+;10-6+;10-8+;9-7+
InChIKeyGJAFXBHAGGARGX-JFLIPDNASA-N
MW2039.68 g/mol
LogP30.55
Rot. Bonds21

About 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline

1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline (PubChem CID 158270968) has the molecular formula C127H110BrClN8O11 and a molecular weight of 2039.68 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline
PubChem CID158270968
Molecular FormulaC127H110BrClN8O11
Molecular Weight2039.68 g/mol
Exact Mass2036.72
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline
SMILESC(=C/c1ccc2ccccc2n1)\c1cccnc1.CCOc1cc2c(cc1OCC)C(c1cc3c(cc1Br)OCO3)NCC2.CCOc1ccccc1/C=C/c1ccc2cccc(O)c2n1.COc1ccc(/C=C/c2ccc3ccccc3n2)cc1.COc1ccc(C)cc1/C=C/c1ccc2ccccc2n1.Cc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O.Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12
InChIInChI=1S/C20H22BrNO4.C19H17NO2.C19H17NO.C18H15NO2.C18H15NO.C17H12ClNO.C16H12N2/c1-3-23-16-7-12-5-6-22-20(13(12)8-17(16)24-4-2)14-9-18-19(10-15(14)21)26-11-25-18;1-2-22-18-9-4-3-6-14(18)10-12-16-13-11-15-7-5-8-17(21)19(15)20-16;1-14-7-12-19(21-2)16(13-14)9-11-17-10-8-15-5-3-4-6-18(15)20-17;1-12-4-2-6-14(18(12)21)9-11-15-10-8-13-5-3-7-16(20)17(13)19-15;1-20-17-12-7-14(8-13-17)6-10-16-11-9-15-4-2-3-5-18(15)19-16;18-15-6-2-1-4-12(15)8-10-14-11-9-13-5-3-7-16(20)17(13)19-14;1-2-6-16-14(5-1)8-10-15(18-16)9-7-13-4-3-11-17-12-13/h7-10,20,22H,3-6,11H2,1-2H3;3-13,21H,2H2,1H3;3-13H,1-2H3;2-11,20-21H,1H3;2-13H,1H3;1-11,20H;1-12H/b;12-10+;2*11-9+;10-6+;10-8+;9-7+
InChIKeyGJAFXBHAGGARGX-JFLIPDNASA-N
XLogP30.55
TPSA247.79 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002039.68
LogP ≤ 530.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline (CID 158270968) is 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline is C(=C/c1ccc2ccccc2n1)\c1cccnc1.CCOc1cc2c(cc1OCC)C(c1cc3c(cc1Br)OCO3)NCC2.CCOc1ccccc1/C=C/c1ccc2cccc(O)c2n1.COc1ccc(/C=C/c2ccc3ccccc3n2)cc1.COc1ccc(C)cc1/C=C/c1ccc2ccccc2n1.Cc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O.Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline?
The InChIKey is GJAFXBHAGGARGX-JFLIPDNASA-N. The full InChI is InChI=1S/C20H22BrNO4.C19H17NO2.C19H17NO.C18H15NO2.C18H15NO.C17H12ClNO.C16H12N2/c1-3-23-16-7-12-5-6-22-20(13(12)8-17(16)24-4-2)14-9-18-19(10-15(14)21)26-11-25-18;1-2-22-18-9-4-3-6-14(18)10-12-16-13-11-15-7-5-8-17(21)19(15)20-16;1-14-7-12-19(21-2)16(13-14)9-11-17-10-8-15-5-3-4-6-18(15)20-17;1-12-4-2-6-14(18(12)21)9-11-15-10-8-13-5-3-7-16(20)17(13)19-15;1-20-17-12-7-14(8-13-17)6-10-16-11-9-15-4-2-3-5-18(15)19-16;18-15-6-2-1-4-12(15)8-10-14-11-9-13-5-3-7-16(20)17(13)19-14;1-2-6-16-14(5-1)8-10-15(18-16)9-7-13-4-3-11-17-12-13/h7-10,20,22H,3-6,11H2,1-2H3;3-13,21H,2H2,1H3;3-13H,1-2H3;2-11,20-21H,1H3;2-13H,1H3;1-11,20H;1-12H/b;12-10+;2*11-9+;10-6+;10-8+;9-7+.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline?
1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline has a molecular weight of 2039.68 g/mol, XLogP of 30.55, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinolin-8-ol;2-[(E)-2-(2-methoxy-5-methylphenyl)ethenyl]quinoline;2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline;2-[(E)-2-pyridin-3-ylethenyl]quinoline is sourced from PubChem (CID 158270968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).