![(1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate structure](/static/products/101/1013769-00-0.png)
(1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)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-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate (CAS 1013769-00-0) is a chemical compound with molecular formula C32H29N3O5 and molecular weight 535.21 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-[4-(dimethylamino)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-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate, methyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-3-cyano-2-(4-dimethylaminophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate, methyl (1R,2R,3R,3aS)-1-{[4-(acetyloxy)phenyl]carbonyl}-3-cyano-2-[4-(dimethylamino)phenyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate
| Molecular Formula | C32H29N3O5 |
|---|---|
| Molecular Weight | 535.21 g/mol |
| LogP | 4.61158 |
| Topological Polar Surface Area | 99.94 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 535.2107 |
| Heavy Atoms | 40 |
| Complexity | 1537.9657 |
Chemical Identifiers
| CAS Number | 1013769-00-0 |
|---|---|
| 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=C(C=C5)N(C)C |
Product Overview
(1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate (CAS 1013769-00-0), with molecular formula C32H29N3O5 and molecular weight 535.21 g/mol. IUPAC: methyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-3-cyano-2-[4-(dimethylamino)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-(4-(dimethylamino)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-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate
The XLogP value of 4.61158 indicates that (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)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 99.94 Ų falls within the moderate polarity range, balancing permeability and solubility for (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)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-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)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-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate is 1013769-00-0.
What is the molecular formula of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)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-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate is C32H29N3O5.
What is the molecular weight of (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)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-(4-(dimethylamino)phenyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxylate is 535.21 g/mol.
Where can I buy (1R,2R,3R,3aS)-methyl 1-(4-acetoxybenzoyl)-3-cyano-2-(4-(dimethylamino)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-(4-(dimethylamino)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-(4-(dimethylamino)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-(4-(dimethylamino)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.