3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one

C21H21N3O2 — CID 135858302

IUPAC3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(N3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C21H21N3O2/c25-20-18-7-3-2-6-17(18)19(21(26)23-20)14-22-15-8-10-16(11-9-15)24-12-4-1-5-13-24/h2-3,6-11,14H,1,4-5,12-13H2,(H2,23,25,26)/b22-14+
InChIKeyCNMAADPWVIVABS-HYARGMPZSA-N
MW347.42 g/mol
LogP3.97
Rot. Bonds3

About 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one

3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135858302) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one
PubChem CID135858302
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(N3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C21H21N3O2/c25-20-18-7-3-2-6-17(18)19(21(26)23-20)14-22-15-8-10-16(11-9-15)24-12-4-1-5-13-24/h2-3,6-11,14H,1,4-5,12-13H2,(H2,23,25,26)/b22-14+
InChIKeyCNMAADPWVIVABS-HYARGMPZSA-N
XLogP3.97
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one (CID 135858302) is 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(N3CCCCC3)cc2)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is CNMAADPWVIVABS-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-20-18-7-3-2-6-17(18)19(21(26)23-20)14-22-15-8-10-16(11-9-15)24-12-4-1-5-13-24/h2-3,6-11,14H,1,4-5,12-13H2,(H2,23,25,26)/b22-14+.
What are the key properties of 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-piperidin-1-ylphenyl)iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135858302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).