2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C22H25NO6 — CID 45435430

IUPAC2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)COc1ccc(C)cc1)CC2
InChIInChI=1S/C22H25NO6/c1-14-4-6-16(7-5-14)29-13-21(24)23-9-8-15-10-19(27-2)20(28-3)11-17(15)18(23)12-22(25)26/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyGWKAXUNWAKQYQF-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.99
Rot. Bonds7

About 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 45435430) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID45435430
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)COc1ccc(C)cc1)CC2
InChIInChI=1S/C22H25NO6/c1-14-4-6-16(7-5-14)29-13-21(24)23-9-8-15-10-19(27-2)20(28-3)11-17(15)18(23)12-22(25)26/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyGWKAXUNWAKQYQF-UHFFFAOYSA-N
XLogP2.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265
2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 5106086
2-[(1S)-2-(2-cyclohexyloxyacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125146717
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
2-[(1S)-6,7-dimethoxy-2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 51518895
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
2-[2-[(3,5-dimethylphenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46347030
methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501745
2-[(1R)-6,7-dimethoxy-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145490
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 45435430) is 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)COc1ccc(C)cc1)CC2.
What is the InChIKey of 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is GWKAXUNWAKQYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14-4-6-16(7-5-14)29-13-21(24)23-9-8-15-10-19(27-2)20(28-3)11-17(15)18(23)12-22(25)26/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,25,26).
What are the key properties of 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 399.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 45435430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).