methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate
TL;DR: methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate (CAS 904499-96-3) is a chemical compound with molecular formula C21H23N3O3S and molecular weight 397.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 5-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanylmethyl]furan-2-carboxylate
Also Known As: methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate, methyl 5-({[4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}methyl)furan-2-carboxylate, methyl 5-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanylmethyl]furan-2-carboxylate
| Molecular Formula | C21H23N3O3S |
|---|---|
| Molecular Weight | 397.15 g/mol |
| LogP | 4.10418 |
| Topological Polar Surface Area | 79.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 397.14603 |
| Heavy Atoms | 28 |
| Complexity | 925.7075 |
Chemical Identifiers
| CAS Number | 904499-96-3 |
|---|---|
| SMILES | COC(=O)C1=CC=C(O1)CSC2=C(C3=C(CCCC3)C(=N2)N4CCCC4)C#N |
Product Overview
methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate (CAS 904499-96-3), with molecular formula C21H23N3O3S and molecular weight 397.15 g/mol. IUPAC: methyl 5-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanylmethyl]furan-2-carboxylate.
Chemical Property Profile of methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate
Property Insights of methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate
The XLogP value of 4.10418 indicates that methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.36 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate. Following Lipinski's Rule of Five, methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate has 0 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 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate?
The CAS number of methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate is 904499-96-3.
What is the molecular formula of methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate?
The molecular formula of methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate is C21H23N3O3S.
What is the molecular weight of methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate?
The molecular weight of methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate is 397.15 g/mol.
Where can I buy methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate?
You can request a quote for methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 5-(((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)methyl)furan-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.