3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-
TL;DR: 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- (CAS 99414-60-5) is a chemical compound with molecular formula C19H27N3O2 and molecular weight 329.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(10S,13S)-3-ethyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
Also Known As: 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-, (2s,5s)-8-ethyl-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3h-[1,4]diazonino[7,6,5-cd]indol-3-one
| Molecular Formula | C19H27N3O2 |
|---|---|
| Molecular Weight | 329.21 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 57.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 329.21033 |
| Heavy Atoms | 24 |
| Complexity | 456.0 |
Chemical Identifiers
| CAS Number | 99414-60-5 |
|---|---|
| SMILES | CCN1C=C2C[C@H](NC(=O)[C@@H](N(C3=CC=CC1=C23)C)C(C)C)CO |
| InChIKey | WWVPGVJISXENIZ-KSSFIOAISA-N |
Product Overview
3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- (CAS 99414-60-5), with molecular formula C19H27N3O2 and molecular weight 329.21 g/mol. IUPAC: (10S,13S)-3-ethyl-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.
Chemical Property Profile of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-
Property Insights of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-. With a topological polar surface area (TPSA) of 57.5 Ų, 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- 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 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-?
The CAS number of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- is 99414-60-5.
What is the molecular formula of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-?
The molecular formula of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- is C19H27N3O2.
What is the molecular weight of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-?
The molecular weight of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- is 329.21 g/mol.
Where can I buy 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-?
You can request a quote for 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-?
Yes, KEHONG BIO provides custom synthesis services for 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 8-ethyl-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.