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

C15H20N2O2 — CID 106144792

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

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

3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one (PubChem CID 106144792) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one
PubChem CID106144792
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one
SMILESCC(C)(CCO)CNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N2O2/c1-15(2,7-8-18)10-16-13-9-11-5-3-4-6-12(11)14(19)17-13/h3-6,9,18H,7-8,10H2,1-2H3,(H2,16,17,19)
InChIKeyNLCOOMZRINWWBF-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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Related Compounds

3-(propylamino)-2H-isoquinolin-1-one
CID 60922442
3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one
CID 107153160
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
CID 114100793
3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
CID 107153366
3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one
CID 106431189
3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
CID 16727391
3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid
CID 103153725
3-(3-propoxypropylamino)-2H-isoquinolin-1-one
CID 82944648
3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one
CID 54939297
3-(5-methylhexan-2-ylamino)-2H-isoquinolin-1-one
CID 63926719
3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
CID 62642560

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one (CID 106144792) is 3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one is CC(C)(CCO)CNc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one?
The InChIKey is NLCOOMZRINWWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,7-8-18)10-16-13-9-11-5-3-4-6-12(11)14(19)17-13/h3-6,9,18H,7-8,10H2,1-2H3,(H2,16,17,19).
What are the key properties of 3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one?
3-[(4-hydroxy-2,2-dimethylbutyl)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-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 106144792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).