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

C22H26N2O5 — CID 108986337

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(OC(C)C)cc1)CC2
InChIInChI=1S/C22H26N2O5/c1-14(2)29-18-7-5-17(6-8-18)23-21(25)22(26)24-10-9-15-11-19(27-3)20(28-4)12-16(15)13-24/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyXOKABAWUVBIWMC-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.01
Rot. Bonds5

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

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide (PubChem CID 108986337) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide
PubChem CID108986337
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(OC(C)C)cc1)CC2
InChIInChI=1S/C22H26N2O5/c1-14(2)29-18-7-5-17(6-8-18)23-21(25)22(26)24-10-9-15-11-19(27-3)20(28-4)12-16(15)13-24/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,25)
InChIKeyXOKABAWUVBIWMC-UHFFFAOYSA-N
XLogP3.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ylphenyl)acetamide
CID 108986314
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
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-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817464
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
N-[4-(difluoromethoxy)phenyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760808
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080

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-yloxyphenyl)acetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide (CID 108986337) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide is COc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(OC(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-yloxyphenyl)acetamide?
The InChIKey is XOKABAWUVBIWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)29-18-7-5-17(6-8-18)23-21(25)22(26)24-10-9-15-11-19(27-3)20(28-4)12-16(15)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-yloxyphenyl)acetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide has a molecular weight of 398.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-yloxyphenyl)acetamide is sourced from PubChem (CID 108986337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).