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

C16H22N2O2 — CID 107153160

IUPAC3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one
SMILESCC(C)(C)CC(O)CNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H22N2O2/c1-16(2,3)9-12(19)10-17-14-8-11-6-4-5-7-13(11)15(20)18-14/h4-8,12,19H,9-10H2,1-3H3,(H2,17,18,20)
InChIKeyKGNVCBUYPNKMLW-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.74
Rot. Bonds4

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

3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one (PubChem CID 107153160) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one
PubChem CID107153160
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one
SMILESCC(C)(C)CC(O)CNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H22N2O2/c1-16(2,3)9-12(19)10-17-14-8-11-6-4-5-7-13(11)15(20)18-14/h4-8,12,19H,9-10H2,1-3H3,(H2,17,18,20)
InChIKeyKGNVCBUYPNKMLW-UHFFFAOYSA-N
XLogP2.74
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one (CID 107153160) is 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one is CC(C)(C)CC(O)CNc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one?
The InChIKey is KGNVCBUYPNKMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,3)9-12(19)10-17-14-8-11-6-4-5-7-13(11)15(20)18-14/h4-8,12,19H,9-10H2,1-3H3,(H2,17,18,20).
What are the key properties of 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one?
3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 107153160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).