3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C21H23NO3 — CID 142408143

IUPAC3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCc1ccc(C)c(C(=O)N2CCc3ccc(CCC(=O)O)cc3C2)c1
InChIInChI=1S/C21H23NO3/c1-14-3-4-15(2)19(11-14)21(25)22-10-9-17-7-5-16(6-8-20(23)24)12-18(17)13-22/h3-5,7,11-12H,6,8-10,13H2,1-2H3,(H,23,24)
InChIKeyLIQCKIUBEXZKRG-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.52
Rot. Bonds4

About 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 142408143) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
PubChem CID142408143
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCc1ccc(C)c(C(=O)N2CCc3ccc(CCC(=O)O)cc3C2)c1
InChIInChI=1S/C21H23NO3/c1-14-3-4-15(2)19(11-14)21(25)22-10-9-17-7-5-16(6-8-20(23)24)12-18(17)13-22/h3-5,7,11-12H,6,8-10,13H2,1-2H3,(H,23,24)
InChIKeyLIQCKIUBEXZKRG-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(2,5-dimethylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 112532735
(5-chloro-2-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115532907
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
N-hydroxy-3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 59158679
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106860424
3-(1-ethyl-2,3-dihydroindol-6-yl)propanoic acid
CID 115105873
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68876412
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
1-(2,5-dimethylbenzoyl)-3-methylpiperidin-4-one
CID 114499914
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
CID 69427276

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The IUPAC name of 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 142408143) is 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is Cc1ccc(C)c(C(=O)N2CCc3ccc(CCC(=O)O)cc3C2)c1.
What is the InChIKey of 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The InChIKey is LIQCKIUBEXZKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-3-4-15(2)19(11-14)21(25)22-10-9-17-7-5-16(6-8-20(23)24)12-18(17)13-22/h3-5,7,11-12H,6,8-10,13H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 142408143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).