(8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
TL;DR: (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 351445-31-3) is a chemical compound with molecular formula C24H25N5O3 and molecular weight 431.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, tert-butyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, tert-butyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C24H25N5O3 |
|---|---|
| Molecular Weight | 431.20 g/mol |
| LogP | 3.35564 |
| Topological Polar Surface Area | 136.16 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 431.19574 |
| Heavy Atoms | 32 |
| Complexity | 1092.7546 |
Chemical Identifiers
| CAS Number | 351445-31-3 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1CC=C2[C@@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)OC |
Product Overview
(8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 351445-31-3), with molecular formula C24H25N5O3 and molecular weight 431.20 g/mol. IUPAC: tert-butyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
Property Insights of (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
The XLogP value of 3.35564 indicates that (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 136.16 Ų falls within the moderate polarity range, balancing permeability and solubility for (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate. Following Lipinski's Rule of Five, (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-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 (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The CAS number of (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 351445-31-3.
What is the molecular formula of (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular formula of (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is C24H25N5O3.
What is the molecular weight of (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular weight of (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 431.20 g/mol.
Where can I buy (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
You can request a quote for (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-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 (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (8R,8aS)-tert-butyl 6-amino-5,7,7-tricyano-8-(4-methoxyphenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.