5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid

C15H18N2O3 — CID 106536456

IUPAC5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C15H18N2O3/c1-10(2-5-14(19)20)9-17-15-13-8-12(18)4-3-11(13)6-7-16-15/h3-4,6-8,10,18H,2,5,9H2,1H3,(H,16,17)(H,19,20)
InChIKeyQVCZQSCEJCXODL-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.85
Rot. Bonds6

About 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid

5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid (PubChem CID 106536456) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid
PubChem CID106536456
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C15H18N2O3/c1-10(2-5-14(19)20)9-17-15-13-8-12(18)4-3-11(13)6-7-16-15/h3-4,6-8,10,18H,2,5,9H2,1H3,(H,16,17)(H,19,20)
InChIKeyQVCZQSCEJCXODL-UHFFFAOYSA-N
XLogP2.85
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid (CID 106536456) is 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNc1nccc2ccc(O)cc12.
What is the InChIKey of 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid?
The InChIKey is QVCZQSCEJCXODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2-5-14(19)20)9-17-15-13-8-12(18)4-3-11(13)6-7-16-15/h3-4,6-8,10,18H,2,5,9H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid?
5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 106536456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).