3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid

C15H17NO2 — CID 117360196

IUPAC3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid
SMILESCCc1cncc2cc(CC(C)C(=O)O)ccc12
InChIInChI=1S/C15H17NO2/c1-3-12-8-16-9-13-7-11(4-5-14(12)13)6-10(2)15(17)18/h4-5,7-10H,3,6H2,1-2H3,(H,17,18)
InChIKeySYWYHKSOKPBNHP-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.06
Rot. Bonds4

About 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid

3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid (PubChem CID 117360196) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid
PubChem CID117360196
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid
SMILESCCc1cncc2cc(CC(C)C(=O)O)ccc12
InChIInChI=1S/C15H17NO2/c1-3-12-8-16-9-13-7-11(4-5-14(12)13)6-10(2)15(17)18/h4-5,7-10H,3,6H2,1-2H3,(H,17,18)
InChIKeySYWYHKSOKPBNHP-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethylisoquinolin-7-yl)propanoic acid
CID 117330544
2-(4-ethylisoquinolin-7-yl)ethanamine
CID 117289480
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
3-(6-hydroxynaphthalen-2-yl)-2-methylpropanoic acid
CID 174589043
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid
CID 117365476
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
3-(3-bromo-2H-indazol-6-yl)-2-methylpropanoic acid
CID 84730662
3-(2,3-dimethylindazol-6-yl)-2-methylpropanoic acid
CID 84726656
3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394680

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid (CID 117360196) is 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid is CCc1cncc2cc(CC(C)C(=O)O)ccc12.
What is the InChIKey of 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid?
The InChIKey is SYWYHKSOKPBNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-12-8-16-9-13-7-11(4-5-14(12)13)6-10(2)15(17)18/h4-5,7-10H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid?
3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid has a molecular weight of 243.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117360196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).