4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one

C18H24N2O2 — CID 166265372

IUPAC4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)C1CCCN(Cc2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C18H24N2O2/c1-18(2,22)14-6-5-9-20(12-14)11-13-10-19-17(21)16-8-4-3-7-15(13)16/h3-4,7-8,10,14,22H,5-6,9,11-12H2,1-2H3,(H,19,21)
InChIKeyFWDNYOFMFKJKFC-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.51
Rot. Bonds3

About 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one

4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 166265372) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one
PubChem CID166265372
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one
SMILESCC(C)(O)C1CCCN(Cc2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C18H24N2O2/c1-18(2,22)14-6-5-9-20(12-14)11-13-10-19-17(21)16-8-4-3-7-15(13)16/h3-4,7-8,10,14,22H,5-6,9,11-12H2,1-2H3,(H,19,21)
InChIKeyFWDNYOFMFKJKFC-UHFFFAOYSA-N
XLogP2.51
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 166265323
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 166265222
4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 167777405
[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanol
CID 43817859
N-[[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240913
4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 154850110
[1-[(7-ethyl-1H-indol-3-yl)methyl]piperidin-3-yl]methanol
CID 110244912
N-[[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 66410814
1-(1H-indol-3-ylmethyl)-N,N-di(propan-2-yl)piperidine-3-carboxamide;hydrochloride
CID 3030428
azepan-1-yl-[(3R)-1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanone
CID 898620
(3S)-3-(trifluoromethyl)-1-[[2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 97313441
4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one
CID 154845372

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one (CID 166265372) is 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one is CC(C)(O)C1CCCN(Cc2c[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is FWDNYOFMFKJKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-18(2,22)14-6-5-9-20(12-14)11-13-10-19-17(21)16-8-4-3-7-15(13)16/h3-4,7-8,10,14,22H,5-6,9,11-12H2,1-2H3,(H,19,21).
What are the key properties of 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one?
4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 300.40 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166265372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).