3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one

C19H24N2O3 — CID 70848758

IUPAC3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)CC1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H24N2O3/c1-19(2,24)12-13-7-9-21(10-8-13)18(23)16-11-14-5-3-4-6-15(14)17(22)20-16/h3-6,11,13,24H,7-10,12H2,1-2H3,(H,20,22)
InChIKeyZSKTYUWGNJURFV-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.54
Rot. Bonds3

About 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one

3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 70848758) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID70848758
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)CC1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C19H24N2O3/c1-19(2,24)12-13-7-9-21(10-8-13)18(23)16-11-14-5-3-4-6-15(14)17(22)20-16/h3-6,11,13,24H,7-10,12H2,1-2H3,(H,20,22)
InChIKeyZSKTYUWGNJURFV-UHFFFAOYSA-N
XLogP2.54
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride
CID 119542618
(5-amino-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 59529905
(5,6-difluoro-1H-indol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 70848386
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
[5-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]-phenylmethanone
CID 70848896
tert-butyl N-methyl-N-[[1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidin-3-yl]methyl]carbamate
CID 47796274
1H-benzimidazol-2-yl-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
CID 46909812
3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one
CID 34741011
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanone
CID 46909814
3-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36548987
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187
N-[2-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-1H-indol-7-yl]-4-methoxybenzenesulfonamide
CID 70848118

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one (CID 70848758) is 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one is CC(C)(O)CC1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is ZSKTYUWGNJURFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2,24)12-13-7-9-21(10-8-13)18(23)16-11-14-5-3-4-6-15(14)17(22)20-16/h3-6,11,13,24H,7-10,12H2,1-2H3,(H,20,22).
What are the key properties of 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one?
3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 328.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 70848758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).