2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide

C22H26N2O4 — CID 108986314

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(C(C)C)cc1)CC2
InChIInChI=1S/C22H26N2O4/c1-14(2)15-5-7-18(8-6-15)23-21(25)22(26)24-10-9-16-11-19(27-3)20(28-4)12-17(16)13-24/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyXUJAAMHWRQAFOZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.35
Rot. Bonds4

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 108986314) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
PubChem CID108986314
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(C(C)C)cc1)CC2
InChIInChI=1S/C22H26N2O4/c1-14(2)15-5-7-18(8-6-15)23-21(25)22(26)24-10-9-16-11-19(27-3)20(28-4)12-17(16)13-24/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyXUJAAMHWRQAFOZ-UHFFFAOYSA-N
XLogP3.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide
CID 108986337
N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108986339
N-(4-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108986354
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 108983910
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one
CID 109031201
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-2-oxoacetamide
CID 108983974
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 108986315
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
CID 108986359
N-[1-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75865125
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73258919
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513842

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide (CID 108986314) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide is COc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(C(C)C)cc1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is XUJAAMHWRQAFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)15-5-7-18(8-6-15)23-21(25)22(26)24-10-9-16-11-19(27-3)20(28-4)12-17(16)13-24/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 382.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 108986314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).