![1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone structure](/static/products/879/879471-13-3.png)
1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone
TL;DR: 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone (CAS 879471-13-3) is a chemical compound with molecular formula C27H27N5O4 and molecular weight 485.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-benzyl-17'-methylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
Also Known As: 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone, 1'-benzyl-2'-hydroxy-13-methyl-1,2,3,4,5,5a-hexahydro-4'H,7H,8H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-4',6',8(1'H)-trione
| Molecular Formula | C27H27N5O4 |
|---|---|
| Molecular Weight | 485.21 g/mol |
| LogP | 2.57302 |
| Topological Polar Surface Area | 104.09 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 485.2063 |
| Heavy Atoms | 36 |
| Complexity | 1466.2606 |
Chemical Identifiers
| CAS Number | 879471-13-3 |
|---|---|
| SMILES | CC1=CC=CN2C1=NC3=C(C2=O)CC4(C5N3CCCCC5)C(=O)NC(=O)N(C4=O)CC6=CC=CC=C6 |
Product Overview
1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone (CAS 879471-13-3), with molecular formula C27H27N5O4 and molecular weight 485.21 g/mol. IUPAC: 1-benzyl-17'-methylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone.
Chemical Property Profile of 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone
Property Insights of 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone
The XLogP value of 2.57302 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone. The TPSA of 104.09 Ų falls within the moderate polarity range, balancing permeability and solubility for 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone. Following Lipinski's Rule of Five, 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone has 1 hydrogen bond donor(s) and 6 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 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone?
The CAS number of 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone is 879471-13-3.
What is the molecular formula of 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone?
The molecular formula of 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone is C27H27N5O4.
What is the molecular weight of 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone?
The molecular weight of 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone is 485.21 g/mol.
Where can I buy 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone?
You can request a quote for 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone?
Yes, KEHONG BIO provides custom synthesis services for 1'-benzyl-13-methyl-1,2,3,4,5,5a-hexahydro-1'H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[1,2-a]azepine-6,5'-pyrimidine]-2',4',6',8(3'H,7H)-tetraone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.