4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

C16H20N2O2 — CID 166265323

IUPAC4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESCC1C(O)CCCN1Cc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H20N2O2/c1-11-15(19)7-4-8-18(11)10-12-9-17-16(20)14-6-3-2-5-13(12)14/h2-3,5-6,9,11,15,19H,4,7-8,10H2,1H3,(H,17,20)
InChIKeyKAWCZDBOILFGHR-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.87
Rot. Bonds2

About 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 166265323) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
PubChem CID166265323
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESCC1C(O)CCCN1Cc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H20N2O2/c1-11-15(19)7-4-8-18(11)10-12-9-17-16(20)14-6-3-2-5-13(12)14/h2-3,5-6,9,11,15,19H,4,7-8,10H2,1H3,(H,17,20)
InChIKeyKAWCZDBOILFGHR-UHFFFAOYSA-N
XLogP1.87
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]isoquinolin-1-one
CID 44320258
1-N,2-N-bis[(2R)-1-hydroxybutan-2-yl]benzene-1,2-dicarboxamide
CID 57328060
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-(1-methylpyrrolidin-2-yl)benzamide
CID 76900794
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-(pyrrolidin-2-yl)benzamide
CID 76900986
(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)benzamide
CID 76902885
4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide
CID 76903446
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide
CID 76903449
N-benzyl-2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 155567067
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 76902886
US10494376, Example 39
CID 118929869
N-(1-hydroxybutan-2-yl)-2-methylbenzamide
CID 4217546
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
CID 11912310

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (CID 166265323) is 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is CC1C(O)CCCN1Cc1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is KAWCZDBOILFGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-15(19)7-4-8-18(11)10-12-9-17-16(20)14-6-3-2-5-13(12)14/h2-3,5-6,9,11,15,19H,4,7-8,10H2,1H3,(H,17,20).
What are the key properties of 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166265323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).