6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one

C18H19NO3 — CID 2858695

IUPAC6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccc(C)cc1)NC(=O)C2
InChIInChI=1S/C18H19NO3/c1-11-4-6-12(7-5-11)18-14-10-16(22-3)15(21-2)8-13(14)9-17(20)19-18/h4-8,10,18H,9H2,1-3H3,(H,19,20)
InChIKeyGKDGDWUNKILCGB-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.77
Rot. Bonds3

About 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one

6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 2858695) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID2858695
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C(c1ccc(C)cc1)NC(=O)C2
InChIInChI=1S/C18H19NO3/c1-11-4-6-12(7-5-11)18-14-10-16(22-3)15(21-2)8-13(14)9-17(20)19-18/h4-8,10,18H,9H2,1-3H3,(H,19,20)
InChIKeyGKDGDWUNKILCGB-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Almorexant
CID 23727689
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
Moexiprilat
CID 55331
Norarmepavine
CID 6999736
3,4-Dimethoxy-N-(phenylmethyl)benzeneacetamide
CID 2253267
Methyl 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 3416224
4-[(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
CID 317405
N-(3,4-dimethoxyphenethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 67318
(1~{s})-1-[(3,4-Dimethoxyphenyl)methyl]-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CID 639354
(S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-1,2,3,4-tetrahydroisoquinoline
CID 44133419
Act-335827
CID 54765113
Methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzoate
CID 5034241

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one (CID 2858695) is 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one is COc1cc2c(cc1OC)C(c1ccc(C)cc1)NC(=O)C2.
What is the InChIKey of 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is GKDGDWUNKILCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-4-6-12(7-5-11)18-14-10-16(22-3)15(21-2)8-13(14)9-17(20)19-18/h4-8,10,18H,9H2,1-3H3,(H,19,20).
What are the key properties of 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 297.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 2858695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).