(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one

C30H35NO3 — CID 92701867

IUPAC(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(CC)cc1)N(c1ccc(C(C)C)cc1)C(=O)C2
InChIInChI=1S/C30H35NO3/c1-6-21-9-11-23(12-10-21)30-26-19-28(34-8-3)27(33-7-2)17-24(26)18-29(32)31(30)25-15-13-22(14-16-25)20(4)5/h9-17,19-20,30H,6-8,18H2,1-5H3/t30-/m0/s1
InChIKeyZLEUZTHNGOBRDX-PMERELPUSA-N
MW457.61 g/mol
LogP6.85
Rot. Bonds8

About (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one

(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 92701867) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID92701867
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc(CC)cc1)N(c1ccc(C(C)C)cc1)C(=O)C2
InChIInChI=1S/C30H35NO3/c1-6-21-9-11-23(12-10-21)30-26-19-28(34-8-3)27(33-7-2)17-24(26)18-29(32)31(30)25-15-13-22(14-16-25)20(4)5/h9-17,19-20,30H,6-8,18H2,1-5H3/t30-/m0/s1
InChIKeyZLEUZTHNGOBRDX-PMERELPUSA-N
XLogP6.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-6,7-diethoxy-1-(4-ethylphenyl)-2-(3-fluoro-4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701870
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065
(1R)-2-(4-chlorophenyl)-6,7-diethoxy-1-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 2037455
methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2017225
2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
CID 122185911
methyl 4-[1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 3373697
methyl 4-[(1S)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003277
methyl 4-[(1R)-1-(4-bromophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
CID 2003276
(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-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
CID 1426940
(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701840

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one (CID 92701867) is (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)[C@H](c1ccc(CC)cc1)N(c1ccc(C(C)C)cc1)C(=O)C2.
What is the InChIKey of (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is ZLEUZTHNGOBRDX-PMERELPUSA-N. The full InChI is InChI=1S/C30H35NO3/c1-6-21-9-11-23(12-10-21)30-26-19-28(34-8-3)27(33-7-2)17-24(26)18-29(32)31(30)25-15-13-22(14-16-25)20(4)5/h9-17,19-20,30H,6-8,18H2,1-5H3/t30-/m0/s1.
What are the key properties of (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one?
(1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 457.61 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-diethoxy-1-(4-ethylphenyl)-2-(4-propan-2-ylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 92701867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).