3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one

C24H31N3O3 — CID 162194702

IUPAC3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc3c(c2)CC=C3)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C24H31N3O3/c28-13-12-27-10-8-26(9-11-27)7-6-25-17-22-23(29)15-21(16-24(22)30)20-5-4-18-2-1-3-19(18)14-20/h1-2,4-5,14,17,21,28-29H,3,6-13,15-16H2/b25-17+
InChIKeyJWNCKUYHTGYAFY-KOEQRZSOSA-N
MW409.53 g/mol
LogP2.20
Rot. Bonds7

About 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one

3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one (PubChem CID 162194702) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one
PubChem CID162194702
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc3c(c2)CC=C3)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C24H31N3O3/c28-13-12-27-10-8-26(9-11-27)7-6-25-17-22-23(29)15-21(16-24(22)30)20-5-4-18-2-1-3-19(18)14-20/h1-2,4-5,14,17,21,28-29H,3,6-13,15-16H2/b25-17+
InChIKeyJWNCKUYHTGYAFY-KOEQRZSOSA-N
XLogP2.20
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
CID 163690719
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459472
3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
CID 135503982
N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
CID 135532666
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one
CID 146459305
4-[2-[[2-hydroxy-4-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459446
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-4,5-diphenylcyclohex-2-en-1-one
CID 146459341
2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 135426077
4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135472726

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one (CID 162194702) is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one is O=C1CC(c2ccc3c(c2)CC=C3)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-(3H-inden-5-yl)cyclohex-2-en-1-one?
The InChIKey is JWNCKUYHTGYAFY-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-13-12-27-10-8-26(9-11-27)7-6-25-17-22-23(29)15-21(16-24(22)30)20-5-4-18-2-1-3-19(18)14-20/h1-2,4-5,14,17,21,28-29H,3,6-13,15-16H2/b25-17+.
What are the key properties of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one?
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one has a molecular weight of 409.53 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 162194702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).