Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-
TL;DR: Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- (CAS 97306-38-2) is a chemical compound with molecular formula C23H33N3O3 and molecular weight 399.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(10S,13S)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-13-yl]methyl hexanoate
Also Known As: Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-, [(2S,5S)-1-Methyl-3-oxo-2-(propan-2-yl)-2,3,4,5,6,8-hexahydro-1H-[1,4]diazonino[7,6,5-cd]indol-5-yl]methyl hexanoate
| Molecular Formula | C23H33N3O3 |
|---|---|
| Molecular Weight | 399.25 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 74.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 399.2522 |
| Heavy Atoms | 29 |
| Complexity | 568.0 |
Chemical Identifiers
| CAS Number | 97306-38-2 |
|---|---|
| SMILES | CCCCCC(=O)OC[C@@H]1CC2=CNC3=C2C(=CC=C3)N([C@H](C(=O)N1)C(C)C)C |
| InChIKey | WODUXYKRJJPKDX-JTSKRJEESA-N |
Product Overview
Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- (CAS 97306-38-2), with molecular formula C23H33N3O3 and molecular weight 399.25 g/mol. IUPAC: [(10S,13S)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-13-yl]methyl hexanoate.
Chemical Property Profile of Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-
Property Insights of Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-
The XLogP value of 4.8 indicates that Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-. Following Lipinski's Rule of Five, Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- has 2 hydrogen bond donor(s) and 4 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 Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-?
The CAS number of Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- is 97306-38-2.
What is the molecular formula of Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-?
The molecular formula of Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- is C23H33N3O3.
What is the molecular weight of Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-?
The molecular weight of Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- is 399.25 g/mol.
Where can I buy Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-?
You can request a quote for Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))-?
Yes, KEHONG BIO provides custom synthesis services for Hexanoic acid, (2,3,4,5,6,8-hexahydro-1-methyl-2-(1-methylethyl)-3-oxo-1H-pyrrolo(4,3,2-gh)-1,4-benzodiazonin-5-yl)methyl ester, (2S-(2R*,5R*))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.