7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone

C23H26N2O2 — CID 6736076

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESC=CCOc1ccc(CN2CCN(C(=O)C3Cc4ccccc43)CC2)cc1
InChIInChI=1S/C23H26N2O2/c1-2-15-27-20-9-7-18(8-10-20)17-24-11-13-25(14-12-24)23(26)22-16-19-5-3-4-6-21(19)22/h2-10,22H,1,11-17H2
InChIKeyXZAVYXBEWMAAEZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.24
Rot. Bonds6

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 6736076) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID6736076
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESC=CCOc1ccc(CN2CCN(C(=O)C3Cc4ccccc43)CC2)cc1
InChIInChI=1S/C23H26N2O2/c1-2-15-27-20-9-7-18(8-10-20)17-24-11-13-25(14-12-24)23(26)22-16-19-5-3-4-6-21(19)22/h2-10,22H,1,11-17H2
InChIKeyXZAVYXBEWMAAEZ-UHFFFAOYSA-N
XLogP3.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone 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

(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 113241095
3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid
CID 66396669
N-[2-oxo-2-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 6736612
1-[(4-prop-2-enoxyphenyl)methyl]piperidine
CID 2281055
1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-amine
CID 23312445
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperidin-4-one
CID 66395152
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80677432
4-[[4-(3-phenoxyprop-1-enyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 173483918
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546555
[4-(3,5-diphenylpyrazol-1-yl)phenyl]-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
CID 6736067
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839103
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 55460818

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone (CID 6736076) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone is C=CCOc1ccc(CN2CCN(C(=O)C3Cc4ccccc43)CC2)cc1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is XZAVYXBEWMAAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-15-27-20-9-7-18(8-10-20)17-24-11-13-25(14-12-24)23(26)22-16-19-5-3-4-6-21(19)22/h2-10,22H,1,11-17H2.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 362.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6736076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).