1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid

C20H23NO3 — CID 155797015

IUPAC1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)CCNC2(C)c1ccc(C)cc1C
InChIInChI=1S/C20H23NO3/c1-12-5-6-16(13(2)9-12)20(3)17-11-18(24-4)15(19(22)23)10-14(17)7-8-21-20/h5-6,9-11,21H,7-8H2,1-4H3,(H,22,23)
InChIKeySHWXQRZZGLLIQT-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.42
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid

1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid (PubChem CID 155797015) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
PubChem CID155797015
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)CCNC2(C)c1ccc(C)cc1C
InChIInChI=1S/C20H23NO3/c1-12-5-6-16(13(2)9-12)20(3)17-11-18(24-4)15(19(22)23)10-14(17)7-8-21-20/h5-6,9-11,21H,7-8H2,1-4H3,(H,22,23)
InChIKeySHWXQRZZGLLIQT-UHFFFAOYSA-N
XLogP3.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid (CID 155797015) is 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid is COc1cc2c(cc1C(=O)O)CCNC2(C)c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid?
The InChIKey is SHWXQRZZGLLIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-12-5-6-16(13(2)9-12)20(3)17-11-18(24-4)15(19(22)23)10-14(17)7-8-21-20/h5-6,9-11,21H,7-8H2,1-4H3,(H,22,23).
What are the key properties of 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid?
1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 155797015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).