ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
TL;DR: ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 445222-43-5) is a chemical compound with molecular formula C26H29N5O4 and molecular weight 475.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate, ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate, ethyl 6-amino-8-[4-(butyloxy)-3-(methyloxy)phenyl]-5,7,7-tricyano-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
| Molecular Formula | C26H29N5O4 |
|---|---|
| Molecular Weight | 475.22 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 145.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 475.22195 |
| Heavy Atoms | 35 |
| Complexity | 1010.0 |
Chemical Identifiers
| CAS Number | 445222-43-5 |
|---|---|
| SMILES | CCCCOC1=C(C=C(C=C1)C2C3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C(=O)OCC)OC |
| InChIKey | OPNSQROIYSQIMR-UHFFFAOYSA-N |
Product Overview
ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CAS 445222-43-5), with molecular formula C26H29N5O4 and molecular weight 475.22 g/mol. IUPAC: ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Property Insights of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate. The TPSA of 145.0 Ų indicates high polarity, suggesting ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has 1 hydrogen bond donor(s) and 8 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 ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The CAS number of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 445222-43-5.
What is the molecular formula of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular formula of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is C26H29N5O4.
What is the molecular weight of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The molecular weight of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is 475.22 g/mol.
Where can I buy ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
You can request a quote for ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-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 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.