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

C20H23NO5 — CID 4711763

IUPAC2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2CC(=O)O)cc1
InChIInChI=1S/C20H23NO5/c1-24-15-6-4-13(5-7-15)20-16-11-18(26-3)17(25-2)10-14(16)8-9-21(20)12-19(22)23/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyIDMJSLDCFXFYNR-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.74
Rot. Bonds6

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

2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 4711763) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID4711763
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2CC(=O)O)cc1
InChIInChI=1S/C20H23NO5/c1-24-15-6-4-13(5-7-15)20-16-11-18(26-3)17(25-2)10-14(16)8-9-21(20)12-19(22)23/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyIDMJSLDCFXFYNR-UHFFFAOYSA-N
XLogP2.74
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 24756739
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
N-(cyclopropylcarbamoyl)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 9288643
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
(3R)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92762353
N-(butylcarbamoyl)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 55411234
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 4711763) is 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is COc1ccc(C2c3cc(OC)c(OC)cc3CCN2CC(=O)O)cc1.
What is the InChIKey of 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is IDMJSLDCFXFYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-15-6-4-13(5-7-15)20-16-11-18(26-3)17(25-2)10-14(16)8-9-21(20)12-19(22)23/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 4711763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).