2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C23H25NO6 — CID 166335751

IUPAC2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(OC)c2c1CN(C(=O)CC1(C(=O)O)Cc3ccccc3C1)CC2O
InChIInChI=1S/C23H25NO6/c1-29-18-7-8-19(30-2)21-16(18)12-24(13-17(21)25)20(26)11-23(22(27)28)9-14-5-3-4-6-15(14)10-23/h3-8,17,25H,9-13H2,1-2H3,(H,27,28)
InChIKeyGHBAKVQYFSAILQ-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.34
Rot. Bonds5

About 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 166335751) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID166335751
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(OC)c2c1CN(C(=O)CC1(C(=O)O)Cc3ccccc3C1)CC2O
InChIInChI=1S/C23H25NO6/c1-29-18-7-8-19(30-2)21-16(18)12-24(13-17(21)25)20(26)11-23(22(27)28)9-14-5-3-4-6-15(14)10-23/h3-8,17,25H,9-13H2,1-2H3,(H,27,28)
InChIKeyGHBAKVQYFSAILQ-UHFFFAOYSA-N
XLogP2.34
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Related Compounds

3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119273717
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
CID 119694138
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134
(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694107
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119694123
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86912836
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112797586

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 166335751) is 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(OC)c2c1CN(C(=O)CC1(C(=O)O)Cc3ccccc3C1)CC2O.
What is the InChIKey of 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is GHBAKVQYFSAILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-29-18-7-8-19(30-2)21-16(18)12-24(13-17(21)25)20(26)11-23(22(27)28)9-14-5-3-4-6-15(14)10-23/h3-8,17,25H,9-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 411.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 166335751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).