Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate
TL;DR: Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate (CAS 6926-71-2) is a chemical compound with molecular formula C23H23N5O2 and molecular weight 401.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate
Also Known As: Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate, Methyl 4-[6-amino-5,7,7-tricyano-2-(propan-2-yl)-1,2,3,7,8,8a-hexahydroisoquinolin-8-yl]benzoate
| Molecular Formula | C23H23N5O2 |
|---|---|
| Molecular Weight | 401.19 g/mol |
| LogP | 2.60694 |
| Topological Polar Surface Area | 126.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 401.18518 |
| Heavy Atoms | 30 |
| Complexity | 1033.04 |
Chemical Identifiers
| CAS Number | 6926-71-2 |
|---|---|
| SMILES | CC(C)N1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)C(=O)OC |
Product Overview
Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate (CAS 6926-71-2), with molecular formula C23H23N5O2 and molecular weight 401.19 g/mol. IUPAC: methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate.
Chemical Property Profile of Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate
Property Insights of Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate
The XLogP value of 2.60694 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate. The TPSA of 126.93 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate. Following Lipinski's Rule of Five, Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate 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 Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
The CAS number of Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate is 6926-71-2.
What is the molecular formula of Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
The molecular formula of Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate is C23H23N5O2.
What is the molecular weight of Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
The molecular weight of Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate is 401.19 g/mol.
Where can I buy Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
You can request a quote for Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(6-amino-5,7,7-tricyano-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinolin-8-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.