5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

C27H39N3O5 — CID 135447089

IUPAC5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1
InChIInChI=1S/C27H39N3O5/c1-4-5-6-7-27(33)30-14-12-29(13-15-30)11-10-28-19-22-23(31)16-21(17-24(22)32)20-8-9-25(34-2)26(18-20)35-3/h8-9,18-19,21,31H,4-7,10-17H2,1-3H3/b28-19+
InChIKeyCONSESCKONLXFY-TURZUDJPSA-N
MW485.63 g/mol
LogP3.76
Rot. Bonds11

About 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135447089) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135447089
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1
InChIInChI=1S/C27H39N3O5/c1-4-5-6-7-27(33)30-14-12-29(13-15-30)11-10-28-19-22-23(31)16-21(17-24(22)32)20-8-9-25(34-2)26(18-20)35-3/h8-9,18-19,21,31H,4-7,10-17H2,1-3H3/b28-19+
InChIKeyCONSESCKONLXFY-TURZUDJPSA-N
XLogP3.76
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (CID 135447089) is 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is CCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)c(OC)c3)CC2=O)CC1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CONSESCKONLXFY-TURZUDJPSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-4-5-6-7-27(33)30-14-12-29(13-15-30)11-10-28-19-22-23(31)16-21(17-24(22)32)20-8-9-25(34-2)26(18-20)35-3/h8-9,18-19,21,31H,4-7,10-17H2,1-3H3/b28-19+.
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 485.63 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135447089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).