5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid

C15H15NO3 — CID 118584478

IUPAC5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid
SMILESCc1cccc2cncc(C(=O)CCCC(=O)O)c12
InChIInChI=1S/C15H15NO3/c1-10-4-2-5-11-8-16-9-12(15(10)11)13(17)6-3-7-14(18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19)
InChIKeyDFMUJXXSYBPEEO-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.98
Rot. Bonds5

About 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid

5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid (PubChem CID 118584478) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid
PubChem CID118584478
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid
SMILESCc1cccc2cncc(C(=O)CCCC(=O)O)c12
InChIInChI=1S/C15H15NO3/c1-10-4-2-5-11-8-16-9-12(15(10)11)13(17)6-3-7-14(18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19)
InChIKeyDFMUJXXSYBPEEO-UHFFFAOYSA-N
XLogP2.98
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid (CID 118584478) is 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid is Cc1cccc2cncc(C(=O)CCCC(=O)O)c12.
What is the InChIKey of 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid?
The InChIKey is DFMUJXXSYBPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-4-2-5-11-8-16-9-12(15(10)11)13(17)6-3-7-14(18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,19).
What are the key properties of 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid?
5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid is sourced from PubChem (CID 118584478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).