5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one

C21H22N2O2 — CID 71377199

IUPAC5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccc(CN3CCCCC3)cc2)c2c(O)cccc12
InChIInChI=1S/C21H22N2O2/c24-19-6-4-5-17-20(19)18(13-22-21(17)25)16-9-7-15(8-10-16)14-23-11-2-1-3-12-23/h4-10,13,24H,1-3,11-12,14H2,(H,22,25)
InChIKeyPYXDPGCUPUNEIW-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.89
Rot. Bonds3

About 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one

5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 71377199) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID71377199
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccc(CN3CCCCC3)cc2)c2c(O)cccc12
InChIInChI=1S/C21H22N2O2/c24-19-6-4-5-17-20(19)18(13-22-21(17)25)16-9-7-15(8-10-16)14-23-11-2-1-3-12-23/h4-10,13,24H,1-3,11-12,14H2,(H,22,25)
InChIKeyPYXDPGCUPUNEIW-UHFFFAOYSA-N
XLogP3.89
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 71375592
4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 71377205
3-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
CID 71375590
6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455500
5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736446
[2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methanamine
CID 16793650
1-[(4-methylphenyl)methyl]azepane
CID 3951815
4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 23077396
3-(piperidin-1-ylmethyl)-5H-phenanthridin-6-one
CID 10286231
1-benzylazepane
CID 10954328
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one (CID 71377199) is 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]cc(-c2ccc(CN3CCCCC3)cc2)c2c(O)cccc12.
What is the InChIKey of 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is PYXDPGCUPUNEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-19-6-4-5-17-20(19)18(13-22-21(17)25)16-9-7-15(8-10-16)14-23-11-2-1-3-12-23/h4-10,13,24H,1-3,11-12,14H2,(H,22,25).
What are the key properties of 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one?
5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71377199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).