ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
TL;DR: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 459154-31-5) is a chemical compound with molecular formula C24H25N5O5 and molecular weight 463.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, ethyl 6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate, (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C24H25N5O5 |
|---|---|
| Molecular Weight | 463.19 g/mol |
| LogP | 2.59424 |
| Topological Polar Surface Area | 154.62 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 463.18558 |
| Heavy Atoms | 34 |
| Complexity | 1144.5999 |
Chemical Identifiers
| CAS Number | 459154-31-5 |
|---|---|
| SMILES | CCOC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=C(C(=C3)OC)OC)OC |
Product Overview
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 459154-31-5), with molecular formula C24H25N5O5 and molecular weight 463.19 g/mol. IUPAC: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Property Insights of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
The XLogP value of 2.59424 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate. The TPSA of 154.62 Ų indicates high polarity, suggesting ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has 1 hydrogen bond donor(s) and 9 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 (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The CAS number of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 459154-31-5.
What is the molecular formula of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular formula of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is C24H25N5O5.
What is the molecular weight of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular weight of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 463.19 g/mol.
Where can I buy ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
You can request a quote for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.