(8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
TL;DR: (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 302333-71-7) is a chemical compound with molecular formula C22H22N6O2 and molecular weight 402.18 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-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, tert-butyl 6-amino-5,7,7-tricyano-8-(3-pyridinyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate, tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C22H22N6O2 |
|---|---|
| Molecular Weight | 402.18 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 140.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 402.18042 |
| Heavy Atoms | 30 |
| Complexity | 928.0 |
Chemical Identifiers
| CAS Number | 302333-71-7 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CN=CC=C3 |
| InChIKey | RQEJNDVQCMTJEN-ZWKOTPCHSA-N |
Product Overview
(8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate (CAS 302333-71-7), with molecular formula C22H22N6O2 and molecular weight 402.18 g/mol. IUPAC: tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
Property Insights of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate. The TPSA of 140.0 Ų indicates high polarity, suggesting (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-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-(pyridin-3-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)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The CAS number of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 302333-71-7.
What is the molecular formula of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular formula of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is C22H22N6O2.
What is the molecular weight of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate?
The molecular weight of (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate is 402.18 g/mol.
Where can I buy (8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-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-(pyridin-3-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)-tert-butyl 6-amino-5,7,7-tricyano-8-(pyridin-3-yl)-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-(pyridin-3-yl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.