2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid

C21H23NO3 — CID 139398489

IUPAC2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCc3c(cc(C)c(CC(=O)O)c3C)C2)cc1
InChIInChI=1S/C21H23NO3/c1-13-4-6-16(7-5-13)21(25)22-9-8-18-15(3)19(11-20(23)24)14(2)10-17(18)12-22/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,24)
InChIKeyYSTLJTARNBHROL-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.44
Rot. Bonds3

About 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid

2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid (PubChem CID 139398489) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
PubChem CID139398489
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCc3c(cc(C)c(CC(=O)O)c3C)C2)cc1
InChIInChI=1S/C21H23NO3/c1-13-4-6-16(7-5-13)21(25)22-9-8-18-15(3)19(11-20(23)24)14(2)10-17(18)12-22/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,24)
InChIKeyYSTLJTARNBHROL-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10761890
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CID 22865060
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CID 53318558
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CID 53322501
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CID 53325124
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CID 56666272
CID 56666272

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The IUPAC name of 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid (CID 139398489) is 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid is Cc1ccc(C(=O)N2CCc3c(cc(C)c(CC(=O)O)c3C)C2)cc1.
What is the InChIKey of 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The InChIKey is YSTLJTARNBHROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13-4-6-16(7-5-13)21(25)22-9-8-18-15(3)19(11-20(23)24)14(2)10-17(18)12-22/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid has a molecular weight of 337.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid is sourced from PubChem (CID 139398489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).