(8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
TL;DR: (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 351449-33-7) is a chemical compound with molecular formula C20H18N6O2 and molecular weight 374.15 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-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, ethyl 6-amino-5,7,7-tricyano-8-(4-pyridinyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate, ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C20H18N6O2 |
|---|---|
| Molecular Weight | 374.15 g/mol |
| LogP | 1.96344 |
| Topological Polar Surface Area | 139.82 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 374.1491 |
| Heavy Atoms | 28 |
| Complexity | 962.6788 |
Chemical Identifiers
| CAS Number | 351449-33-7 |
|---|---|
| SMILES | CCOC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=NC=C3 |
Product Overview
(8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 351449-33-7), with molecular formula C20H18N6O2 and molecular weight 374.15 g/mol. IUPAC: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
Property Insights of (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
The XLogP value of 1.96344 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate. The TPSA of 139.82 Ų falls within the moderate polarity range, balancing permeability and solubility for (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate. Following Lipinski's Rule of Five, (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-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 (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The CAS number of (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 351449-33-7.
What is the molecular formula of (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular formula of (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is C20H18N6O2.
What is the molecular weight of (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular weight of (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 374.15 g/mol.
Where can I buy (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
You can request a quote for (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-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)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (8S,8aR)-ethyl 6-amino-5,7,7-tricyano-8-(pyridin-4-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.