![(2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile structure](/static/products/956/956987-79-4.png)
(2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
TL;DR: (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile (CAS 956987-79-4) is a chemical compound with molecular formula C28H29N3O4 and molecular weight 471.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
Also Known As: (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile, (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile, (2S,3R,10bS)-3-pivaloyl-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile, (9S,10aS,8R)-8-(2,2-dimethylpropanoyl)-9-(2,3,4-trimethoxyphenyl)-7,10a-dihydr opyrrolidino[2,1-a]isoquinoline-10,10-dicarbonitrile
| Molecular Formula | C28H29N3O4 |
|---|---|
| Molecular Weight | 471.22 g/mol |
| LogP | 4.85456 |
| Topological Polar Surface Area | 95.58 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 471.21582 |
| Heavy Atoms | 35 |
| Complexity | 1264.5734 |
Chemical Identifiers
| CAS Number | 956987-79-4 |
|---|---|
| SMILES | CC(C)(C)C(=O)[C@H]1[C@@H](C([C@H]2N1C=CC3=CC=CC=C23)(C#N)C#N)C4=C(C(=C(C=C4)OC)OC)OC |
Product Overview
(2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile (CAS 956987-79-4), with molecular formula C28H29N3O4 and molecular weight 471.22 g/mol. IUPAC: (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.
Chemical Property Profile of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
Property Insights of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
The XLogP value of 4.85456 indicates that (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.58 Ų falls within the moderate polarity range, balancing permeability and solubility for (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile. Following Lipinski's Rule of Five, (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile 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 (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile?
The CAS number of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile is 956987-79-4.
What is the molecular formula of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile?
The molecular formula of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile is C28H29N3O4.
What is the molecular weight of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile?
The molecular weight of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile is 471.22 g/mol.
Where can I buy (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile?
You can request a quote for (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2,3,4-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.