3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid

C15H17NO2 — CID 82577899

IUPAC3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid
SMILESCC(C)c1ccc2ccnc(CCC(=O)O)c2c1
InChIInChI=1S/C15H17NO2/c1-10(2)12-4-3-11-7-8-16-14(13(11)9-12)5-6-15(17)18/h3-4,7-10H,5-6H2,1-2H3,(H,17,18)
InChIKeyRQQBEHDUGAUCEB-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.38
Rot. Bonds4

About 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid

3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid (PubChem CID 82577899) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid
PubChem CID82577899
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid
SMILESCC(C)c1ccc2ccnc(CCC(=O)O)c2c1
InChIInChI=1S/C15H17NO2/c1-10(2)12-4-3-11-7-8-16-14(13(11)9-12)5-6-15(17)18/h3-4,7-10H,5-6H2,1-2H3,(H,17,18)
InChIKeyRQQBEHDUGAUCEB-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid?
The IUPAC name of 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid (CID 82577899) is 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid.
What is the SMILES notation for 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid?
The canonical SMILES for 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid is CC(C)c1ccc2ccnc(CCC(=O)O)c2c1.
What is the InChIKey of 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid?
The InChIKey is RQQBEHDUGAUCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(2)12-4-3-11-7-8-16-14(13(11)9-12)5-6-15(17)18/h3-4,7-10H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid?
3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid has a molecular weight of 243.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid is sourced from PubChem (CID 82577899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).