3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one

C15H20N2O2 — CID 107153366

IUPAC3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
SMILESCC(C)CC(O)CNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N2O2/c1-10(2)7-12(18)9-16-14-8-11-5-3-4-6-13(11)15(19)17-14/h3-6,8,10,12,18H,7,9H2,1-2H3,(H2,16,17,19)
InChIKeyQJNUXMOBFHXYIA-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.35
Rot. Bonds5

About 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one

3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one (PubChem CID 107153366) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
PubChem CID107153366
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
SMILESCC(C)CC(O)CNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N2O2/c1-10(2)7-12(18)9-16-14-8-11-5-3-4-6-13(11)15(19)17-14/h3-6,8,10,12,18H,7,9H2,1-2H3,(H2,16,17,19)
InChIKeyQJNUXMOBFHXYIA-UHFFFAOYSA-N
XLogP2.35
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one (CID 107153366) is 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one is CC(C)CC(O)CNc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one?
The InChIKey is QJNUXMOBFHXYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10(2)7-12(18)9-16-14-8-11-5-3-4-6-13(11)15(19)17-14/h3-6,8,10,12,18H,7,9H2,1-2H3,(H2,16,17,19).
What are the key properties of 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one?
3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one has a molecular weight of 260.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 107153366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).