2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C21H23NO3 — CID 119212794

IUPAC2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCc3ccccc3C2C(=O)O)c(C)c1
InChIInChI=1S/C21H23NO3/c1-14-7-8-16(15(2)13-14)9-10-19(23)22-12-11-17-5-3-4-6-18(17)20(22)21(24)25/h3-8,13,20H,9-12H2,1-2H3,(H,24,25)
InChIKeyQWNBLUQYBHLVPL-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.45
Rot. Bonds4

About 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212794) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212794
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1ccc(CCC(=O)N2CCc3ccccc3C2C(=O)O)c(C)c1
InChIInChI=1S/C21H23NO3/c1-14-7-8-16(15(2)13-14)9-10-19(23)22-12-11-17-5-3-4-6-18(17)20(22)21(24)25/h3-8,13,20H,9-12H2,1-2H3,(H,24,25)
InChIKeyQWNBLUQYBHLVPL-UHFFFAOYSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212794) is 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1ccc(CCC(=O)N2CCc3ccccc3C2C(=O)O)c(C)c1.
What is the InChIKey of 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is QWNBLUQYBHLVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-7-8-16(15(2)13-14)9-10-19(23)22-12-11-17-5-3-4-6-18(17)20(22)21(24)25/h3-8,13,20H,9-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).