3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid

C24H31NO6 — CID 87554690

IUPAC3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
SMILESCOc1ccc(CC2(CCC(=O)O)c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIInChI=1S/C24H31NO6/c1-25-11-9-17-13-21(30-4)22(31-5)14-18(17)24(25,10-8-23(26)27)15-16-6-7-19(28-2)20(12-16)29-3/h6-7,12-14H,8-11,15H2,1-5H3,(H,26,27)
InChIKeyVYKQBXBASTVFDQ-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.51
Rot. Bonds9

About 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid

3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid (PubChem CID 87554690) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
PubChem CID87554690
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid
SMILESCOc1ccc(CC2(CCC(=O)O)c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIInChI=1S/C24H31NO6/c1-25-11-9-17-13-21(30-4)22(31-5)14-18(17)24(25,10-8-23(26)27)15-16-6-7-19(28-2)20(12-16)29-3/h6-7,12-14H,8-11,15H2,1-5H3,(H,26,27)
InChIKeyVYKQBXBASTVFDQ-UHFFFAOYSA-N
XLogP3.51
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoate
CID 86643172
4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoic acid
CID 117492355
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]propanamide
CID 68782874
4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid
CID 117473451
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
1-[[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]cyclopropan-1-amine
CID 117469540
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117473467
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 24762885
3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide
CID 173079607
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid?
The IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid (CID 87554690) is 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid is COc1ccc(CC2(CCC(=O)O)c3cc(OC)c(OC)cc3CCN2C)cc1OC.
What is the InChIKey of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid?
The InChIKey is VYKQBXBASTVFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-25-11-9-17-13-21(30-4)22(31-5)14-18(17)24(25,10-8-23(26)27)15-16-6-7-19(28-2)20(12-16)29-3/h6-7,12-14H,8-11,15H2,1-5H3,(H,26,27).
What are the key properties of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid?
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid has a molecular weight of 429.51 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-yl]propanoic acid is sourced from PubChem (CID 87554690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).