![ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate structure](/static/products/843/843619-91-0.png)
ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
TL;DR: ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CAS 843619-91-0) is a chemical compound with molecular formula C22H18N4O5 and molecular weight 418.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
Also Known As: ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate, ethyl 1-(1,3-benzodioxol-5-ylmethyl)-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate, ethyl 1-(1,3-benzodioxol-5-ylmethyl)-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate, ethyl 1-(benzo[d][1,3]dioxol-5-ylmethyl)-2-imino-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate, ethyl 7-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
| Molecular Formula | C22H18N4O5 |
|---|---|
| Molecular Weight | 418.13 g/mol |
| LogP | 2.08237 |
| Topological Polar Surface Area | 107.91 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 418.12772 |
| Heavy Atoms | 31 |
| Complexity | 1471.0111 |
Chemical Identifiers
| CAS Number | 843619-91-0 |
|---|---|
| SMILES | CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CC4=CC5=C(C=C4)OCO5 |
Product Overview
ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CAS 843619-91-0), with molecular formula C22H18N4O5 and molecular weight 418.13 g/mol. IUPAC: ethyl 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
Chemical Property Profile of ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
Property Insights of ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
The XLogP value of 2.08237 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate. The TPSA of 107.91 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate. Following Lipinski's Rule of Five, ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has 1 hydrogen bond donor(s) and 7 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 ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The CAS number of ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is 843619-91-0.
What is the molecular formula of ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The molecular formula of ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is C22H18N4O5.
What is the molecular weight of ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The molecular weight of ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is 418.13 g/mol.
Where can I buy ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
You can request a quote for ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 7-[(2H-1,3-benzodioxol-5-yl)methyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.