(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

C26H26ClNO4 — CID 2037455

IUPAC(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)cc1)N(c1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C26H26ClNO4/c1-4-31-23-14-18-15-25(29)28(20-10-8-19(27)9-11-20)26(22(18)16-24(23)32-5-2)17-6-12-21(30-3)13-7-17/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m1/s1
InChIKeyPVSBKXNRTWKGLT-AREMUKBSSA-N
MW451.95 g/mol
LogP5.82
Rot. Bonds7

About (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 2037455) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID2037455
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)cc1)N(c1ccc(Cl)cc1)C(=O)C2
InChIInChI=1S/C26H26ClNO4/c1-4-31-23-14-18-15-25(29)28(20-10-8-19(27)9-11-20)26(22(18)16-24(23)32-5-2)17-6-12-21(30-3)13-7-17/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m1/s1
InChIKeyPVSBKXNRTWKGLT-AREMUKBSSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 90464049
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one
CID 58438268
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 67390099
2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
CID 122185911
(1R)-1-(4-chlorophenyl)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701858
1-(4-chlorophenyl)-6,7-diethoxy-2-(6-methyl-3-pyridinyl)-1,4-dihydroisoquinolin-3-one
CID 58438047
1-(4-chlorophenyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033455
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701840
(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701867
(1R)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701841

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (CID 2037455) is (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)cc1)N(c1ccc(Cl)cc1)C(=O)C2.
What is the InChIKey of (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is PVSBKXNRTWKGLT-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-4-31-23-14-18-15-25(29)28(20-10-8-19(27)9-11-20)26(22(18)16-24(23)32-5-2)17-6-12-21(30-3)13-7-17/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m1/s1.
What are the key properties of (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 451.95 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 2037455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).