(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one

C26H26ClNO3 — CID 92701840

IUPAC(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@H](c1cccc(Cl)c1)N(c1ccc(C)cc1)C(=O)C2
InChIInChI=1S/C26H26ClNO3/c1-4-30-23-14-19-15-25(29)28(21-11-9-17(3)10-12-21)26(18-7-6-8-20(27)13-18)22(19)16-24(23)31-5-2/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m0/s1
InChIKeyYLLSCYSKITYYCV-SANMLTNESA-N
MW435.95 g/mol
LogP6.12
Rot. Bonds6

About (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one

(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 92701840) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID92701840
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@H](c1cccc(Cl)c1)N(c1ccc(C)cc1)C(=O)C2
InChIInChI=1S/C26H26ClNO3/c1-4-30-23-14-19-15-25(29)28(21-11-9-17(3)10-12-21)26(18-7-6-8-20(27)13-18)22(19)16-24(23)31-5-2/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m0/s1
InChIKeyYLLSCYSKITYYCV-SANMLTNESA-N
XLogP6.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701841
2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
CID 122185911
(1R)-6,7-diethoxy-2-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 92670297
methyl 4-[(1R)-6,7-diethoxy-1-(3-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 92670279
(1S)-6,7-diethoxy-2-(3-fluoro-4-methylphenyl)-1-(3-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701849
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
(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
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
CID 1426940
(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701867
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one (CID 92701840) is (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)[C@H](c1cccc(Cl)c1)N(c1ccc(C)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is YLLSCYSKITYYCV-SANMLTNESA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-4-30-23-14-19-15-25(29)28(21-11-9-17(3)10-12-21)26(18-7-6-8-20(27)13-18)22(19)16-24(23)31-5-2/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one?
(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 435.95 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 92701840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).