2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid

C15H18N2O3 — CID 106535962

IUPAC2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid
SMILESCCCCC(Nc1nccc2ccc(O)cc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-2-3-4-13(15(19)20)17-14-12-9-11(18)6-5-10(12)7-8-16-14/h5-9,13,18H,2-4H2,1H3,(H,16,17)(H,19,20)
InChIKeyLATNUSIVYDGDCJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.00
Rot. Bonds6

About 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid

2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid (PubChem CID 106535962) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid
PubChem CID106535962
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid
SMILESCCCCC(Nc1nccc2ccc(O)cc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-2-3-4-13(15(19)20)17-14-12-9-11(18)6-5-10(12)7-8-16-14/h5-9,13,18H,2-4H2,1H3,(H,16,17)(H,19,20)
InChIKeyLATNUSIVYDGDCJ-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid?
The IUPAC name of 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid (CID 106535962) is 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid is CCCCC(Nc1nccc2ccc(O)cc12)C(=O)O.
What is the InChIKey of 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid?
The InChIKey is LATNUSIVYDGDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-3-4-13(15(19)20)17-14-12-9-11(18)6-5-10(12)7-8-16-14/h5-9,13,18H,2-4H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid?
2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid has a molecular weight of 274.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid is sourced from PubChem (CID 106535962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).