(8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
TL;DR: (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 459155-45-4) is a chemical compound with molecular formula C28H33N5O4 and molecular weight 503.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[3-ethoxy-4-(propan-2-yloxy)phenyl]-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C28H33N5O4 |
|---|---|
| Molecular Weight | 503.25 g/mol |
| LogP | 4.53294 |
| Topological Polar Surface Area | 145.39 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 503.25327 |
| Heavy Atoms | 37 |
| Complexity | 1239.0757 |
Chemical Identifiers
| CAS Number | 459155-45-4 |
|---|---|
| SMILES | CCOC1=C(C=CC(=C1)[C@@H]2[C@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OC(C)(C)C)OC(C)C |
Product Overview
(8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 459155-45-4), with molecular formula C28H33N5O4 and molecular weight 503.25 g/mol. IUPAC: tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
Property Insights of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
The XLogP value of 4.53294 indicates that (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 145.39 Ų indicates high polarity, suggesting (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-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 (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The CAS number of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 459155-45-4.
What is the molecular formula of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular formula of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is C28H33N5O4.
What is the molecular weight of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular weight of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 503.25 g/mol.
Where can I buy (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
You can request a quote for (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-isopropoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.