3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid

C38H48N6O8S — CID 159398209

About 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid

3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid (PubChem CID 159398209) has the molecular formula C38H48N6O8S and a molecular weight of 748.90 g/mol. Its IUPAC name is 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 159398209
• Molecular Formula: C38H48N6O8S
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.33
• IUPAC Name: 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C(c2ccn3c(C)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCOCC3)ccc2S1(=O)=O
• InChI: InChI=1S/C38H48N6O8S/c1-25-6-7-28(33(37(4,5)36(45)46)30-10-13-44-27(3)40-41-34(44)26(30)2)22-29(25)23-43-24-38(11-17-49-18-12-38)52-35-31(53(43,47)48)8-9-32(39-35)51-21-16-42-14-19-50-20-15-42/h6-10,13,22,33H,11-12,14-21,23-24H2,1-5H3,(H,45,46)
• InChIKey: LMZSDKCHRJNJBL-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 157.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.90
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid?

The IUPAC name of 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid (CID 159398209) is 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid is Cc1ccc(C(c2ccn3c(C)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCOCC3)ccc2S1(=O)=O.

What is the InChIKey of 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is LMZSDKCHRJNJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O8S/c1-25-6-7-28(33(37(4,5)36(45)46)30-10-13-44-27(3)40-41-34(44)26(30)2)22-29(25)23-43-24-38(11-17-49-18-12-38)52-35-31(53(43,47)48)8-9-32(39-35)51-21-16-42-14-19-50-20-15-42/h6-10,13,22,33H,11-12,14-21,23-24H2,1-5H3,(H,45,46).

What are the key properties of 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid?

3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 748.90 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 159398209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).