ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
TL;DR: ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate (CAS 459150-56-2) is a chemical compound with molecular formula C23H23N5O3 and molecular weight 417.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate, ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, (8R,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C23H23N5O3 |
|---|---|
| Molecular Weight | 417.18 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 136.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 417.18008 |
| Heavy Atoms | 31 |
| Complexity | 924.0 |
Chemical Identifiers
| CAS Number | 459150-56-2 |
|---|---|
| SMILES | CCOC1=CC=CC=C1[C@@H]2[C@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OCC |
| InChIKey | ZNFNTFBRASLXIW-AZUAARDMSA-N |
Product Overview
ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate (CAS 459150-56-2), with molecular formula C23H23N5O3 and molecular weight 417.18 g/mol. IUPAC: ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
Property Insights of ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate. The TPSA of 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate. Following Lipinski's Rule of Five, ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate 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 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
The CAS number of ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate is 459150-56-2.
What is the molecular formula of ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
The molecular formula of ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate is C23H23N5O3.
What is the molecular weight of ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
The molecular weight of ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate is 417.18 g/mol.
Where can I buy ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
You can request a quote for ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.