5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one

C24H25N5O3 — CID 177143483

IUPAC5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(CN2CCCC(c3nn(-c4cccc5cnccc45)c(=O)[nH]3)C2)c(O)c1
InChIInChI=1S/C24H25N5O3/c1-32-19-8-7-17(22(30)12-19)14-28-11-3-5-18(15-28)23-26-24(31)29(27-23)21-6-2-4-16-13-25-10-9-20(16)21/h2,4,6-10,12-13,18,30H,3,5,11,14-15H2,1H3,(H,26,27,31)
InChIKeyKZICDVBQJRYGSX-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.20
Rot. Bonds5

About 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one

5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one (PubChem CID 177143483) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one
PubChem CID177143483
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(CN2CCCC(c3nn(-c4cccc5cnccc45)c(=O)[nH]3)C2)c(O)c1
InChIInChI=1S/C24H25N5O3/c1-32-19-8-7-17(22(30)12-19)14-28-11-3-5-18(15-28)23-26-24(31)29(27-23)21-6-2-4-16-13-25-10-9-20(16)21/h2,4,6-10,12-13,18,30H,3,5,11,14-15H2,1H3,(H,26,27,31)
InChIKeyKZICDVBQJRYGSX-UHFFFAOYSA-N
XLogP3.20
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 177143428
2-(4-methoxyphenyl)-5-[1-(2-pyridin-3-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143911
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850333
2-(4-methoxyphenyl)-5-[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 177143789
5-methoxy-2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 45209028
2-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136869629
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 45170841
2-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 92594818
4-ethyl-2-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707395
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 45240609
2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881140
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299492

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one (CID 177143483) is 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one is COc1ccc(CN2CCCC(c3nn(-c4cccc5cnccc45)c(=O)[nH]3)C2)c(O)c1.
What is the InChIKey of 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one?
The InChIKey is KZICDVBQJRYGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-32-19-8-7-17(22(30)12-19)14-28-11-3-5-18(15-28)23-26-24(31)29(27-23)21-6-2-4-16-13-25-10-9-20(16)21/h2,4,6-10,12-13,18,30H,3,5,11,14-15H2,1H3,(H,26,27,31).
What are the key properties of 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one?
5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one has a molecular weight of 431.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-isoquinolin-5-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 177143483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).