![(1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate structure](/static/products/101/1013769-72-6.png)
(1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate
TL;DR: (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate (CAS 1013769-72-6) is a chemical compound with molecular formula C30H24N2O5 and molecular weight 492.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
Also Known As: (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate, methyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate, methyl (1R,2R,3R,3aS)-1-{[4-(acetyloxy)phenyl]carbonyl}-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate
| Molecular Formula | C30H24N2O5 |
|---|---|
| Molecular Weight | 492.17 g/mol |
| LogP | 4.54558 |
| Topological Polar Surface Area | 96.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 492.16852 |
| Heavy Atoms | 37 |
| Complexity | 1440.7985 |
Chemical Identifiers
| CAS Number | 1013769-72-6 |
|---|---|
| SMILES | CC(=O)OC1=CC=C(C=C1)C(=O)[C@H]2[C@@H]([C@@]([C@H]3N2C4=CC=CC=C4C=C3)(C#N)C(=O)OC)C5=CC=CC=C5 |
Product Overview
(1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate (CAS 1013769-72-6), with molecular formula C30H24N2O5 and molecular weight 492.17 g/mol. IUPAC: methyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.
Chemical Property Profile of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate
Property Insights of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate
The XLogP value of 4.54558 indicates that (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.7 Ų falls within the moderate polarity range, balancing permeability and solubility for (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate. Following Lipinski's Rule of Five, (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-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 (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate?
The CAS number of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate is 1013769-72-6.
What is the molecular formula of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate?
The molecular formula of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate is C30H24N2O5.
What is the molecular weight of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate?
The molecular weight of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate is 492.17 g/mol.
Where can I buy (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate?
You can request a quote for (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-phenyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.