N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid
TL;DR: N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid (CAS 74627-33-1) is a chemical compound with molecular formula C26H28N4O and molecular weight 412.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-cyanopropanamide
Also Known As: alpha-Cyano-6-methyl-N-(phenylmethyl)ergoline-8-beta-propanamide, N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid, Ergoline-8-propanamide, alpha-cyano-6-methyl-N-(phenylmethyl)-, (8-beta)-, N-Benzyl-2-cyano-3-[(10xi)-6-methylergolin-8beta-yl]propanimidic acid, RefChem:1091577
| Molecular Formula | C26H28N4O |
|---|---|
| Molecular Weight | 412.23 g/mol |
| LogP | 3.97418 |
| Topological Polar Surface Area | 71.92 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 412.22632 |
| Heavy Atoms | 31 |
| Complexity | 1129.2645 |
Chemical Identifiers
| CAS Number | 74627-33-1 |
|---|---|
| SMILES | CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)NCC5=CC=CC=C5 |
Product Overview
N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid (CAS 74627-33-1), with molecular formula C26H28N4O and molecular weight 412.23 g/mol. IUPAC: 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-cyanopropanamide.
Chemical Property Profile of N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid
Property Insights of N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid
The XLogP value of 3.97418 indicates that N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.92 Ų falls within the moderate polarity range, balancing permeability and solubility for N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid. Following Lipinski's Rule of Five, N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid has 2 hydrogen bond donor(s) and 3 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 N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid?
The CAS number of N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid is 74627-33-1.
What is the molecular formula of N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid?
The molecular formula of N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid is C26H28N4O.
What is the molecular weight of N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid?
The molecular weight of N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid is 412.23 g/mol.
Where can I buy N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid?
You can request a quote for N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid?
Yes, KEHONG BIO provides custom synthesis services for N-Benzyl-2-cyano-3-(6-methylergolin-8-yl)propanimidic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.