(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one

C29H33NO6 — CID 92670297

IUPAC(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(c1ccc(C)cc1)C(=O)C2
InChIInChI=1S/C29H33NO6/c1-7-35-23-13-19-16-27(31)30(21-11-9-18(3)10-12-21)28(22(19)17-24(23)36-8-2)20-14-25(32-4)29(34-6)26(15-20)33-5/h9-15,17,28H,7-8,16H2,1-6H3/t28-/m1/s1
InChIKeyYEYFWUUODJEDMY-MUUNZHRXSA-N
MW491.58 g/mol
LogP5.50
Rot. Bonds9

About (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one

(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 92670297) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID92670297
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(c1ccc(C)cc1)C(=O)C2
InChIInChI=1S/C29H33NO6/c1-7-35-23-13-19-16-27(31)30(21-11-9-18(3)10-12-21)28(22(19)17-24(23)36-8-2)20-14-25(32-4)29(34-6)26(15-20)33-5/h9-15,17,28H,7-8,16H2,1-6H3/t28-/m1/s1
InChIKeyYEYFWUUODJEDMY-MUUNZHRXSA-N
XLogP5.50
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 23606032
(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701840
(1R)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701841
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 92670279
methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
CID 1426940
(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 984276
(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701867
methyl 4-[1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 3373697
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003277

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one (CID 92670297) is (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(c1ccc(C)cc1)C(=O)C2.
What is the InChIKey of (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is YEYFWUUODJEDMY-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33NO6/c1-7-35-23-13-19-16-27(31)30(21-11-9-18(3)10-12-21)28(22(19)17-24(23)36-8-2)20-14-25(32-4)29(34-6)26(15-20)33-5/h9-15,17,28H,7-8,16H2,1-6H3/t28-/m1/s1.
What are the key properties of (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one?
(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 491.58 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 92670297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).