3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one

C24H30N4O3 — CID 146459305

IUPAC3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one
SMILESO=C1CC(c2cccc3cnccc23)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C24H30N4O3/c29-13-12-28-10-8-27(9-11-28)7-6-26-17-22-23(30)14-19(15-24(22)31)20-3-1-2-18-16-25-5-4-21(18)20/h1-5,16-17,19,29-30H,6-15H2/b26-17+
InChIKeyPJBMUWTUEJLIBQ-YZSQISJMSA-N
MW422.53 g/mol
LogP2.17
Rot. Bonds7

About 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one

3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one (PubChem CID 146459305) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one
PubChem CID146459305
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one
SMILESO=C1CC(c2cccc3cnccc23)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C24H30N4O3/c29-13-12-28-10-8-27(9-11-28)7-6-26-17-22-23(30)14-19(15-24(22)31)20-3-1-2-18-16-25-5-4-21(18)20/h1-5,16-17,19,29-30H,6-15H2/b26-17+
InChIKeyPJBMUWTUEJLIBQ-YZSQISJMSA-N
XLogP2.17
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-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

Related Compounds

3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one
CID 146459594
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one
CID 146459341
3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
CID 135503982
4-isoquinolin-5-ylcyclohexan-1-one
CID 83262300
4-[2-[[2-hydroxy-4-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459446
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459472
N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
CID 135532666
5-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
CID 154938177
3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135408449
2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde
CID 170281741
2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 135426077

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one (CID 146459305) is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one is O=C1CC(c2cccc3cnccc23)CC(O)=C1/C=N/CCN1CCN(CCO)CC1.
What is the InChIKey of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one?
The InChIKey is PJBMUWTUEJLIBQ-YZSQISJMSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-13-12-28-10-8-27(9-11-28)7-6-26-17-22-23(30)14-19(15-24(22)31)20-3-1-2-18-16-25-5-4-21(18)20/h1-5,16-17,19,29-30H,6-15H2/b26-17+.
What are the key properties of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one?
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one has a molecular weight of 422.53 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one is sourced from PubChem (CID 146459305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).