![1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one structure](/static/products/6136/613658-60-9.webp)
1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
TL;DR: 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CAS 613658-60-9) is a chemical compound with molecular formula C22H28N2O5 and molecular weight 400.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
Also Known As: 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one, 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptan-2-one, (1S,4S)-1-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
| Molecular Formula | C22H28N2O5 |
|---|---|
| Molecular Weight | 400.20 g/mol |
| LogP | 2.1814 |
| Topological Polar Surface Area | 68.31 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 400.19983 |
| Heavy Atoms | 29 |
| Complexity | 875.9536 |
Chemical Identifiers
| CAS Number | 613658-60-9 |
|---|---|
| SMILES | CC1(C2(CCC1(OC2=O)C(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)C)C |
Product Overview
1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CAS 613658-60-9), with molecular formula C22H28N2O5 and molecular weight 400.20 g/mol. IUPAC: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
Chemical Property Profile of 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
Property Insights of 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
The XLogP value of 2.1814 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one. The TPSA of 68.31 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one. Following Lipinski's Rule of Five, 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The CAS number of 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is 613658-60-9.
What is the molecular formula of 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The molecular formula of 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is C22H28N2O5.
What is the molecular weight of 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The molecular weight of 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is 400.20 g/mol.
Where can I buy 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
You can request a quote for 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
Yes, KEHONG BIO provides custom synthesis services for 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.