ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
TL;DR: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 488783-72-8) is a chemical compound with molecular formula C29H27N5O4 and molecular weight 509.21 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-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, ethyl 6-amino-8-[4-(benzyloxy)-3-methoxyphenyl]-5,7,7-tricyano-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate, (8S,8aR)-ethyl 6-amino-8-(4-(benzyloxy)-3-methoxyphenyl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
| Molecular Formula | C29H27N5O4 |
|---|---|
| Molecular Weight | 509.21 g/mol |
| LogP | 4.15604 |
| Topological Polar Surface Area | 145.39 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 509.2063 |
| Heavy Atoms | 38 |
| Complexity | 1397.1676 |
Chemical Identifiers
| CAS Number | 488783-72-8 |
|---|---|
| SMILES | CCOC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OC |
Product Overview
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 488783-72-8), with molecular formula C29H27N5O4 and molecular weight 509.21 g/mol. IUPAC: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Property Insights of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
The XLogP value of 4.15604 indicates that ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 145.39 Ų indicates high polarity, suggesting ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-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-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The CAS number of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 488783-72-8.
What is the molecular formula of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular formula of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is C29H27N5O4.
What is the molecular weight of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular weight of ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 509.21 g/mol.
Where can I buy ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
You can request a quote for ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-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-methoxy-4-phenylmethoxyphenyl)-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-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.