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

C39H51N7O7S — CID 167662875

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

(3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid (PubChem CID 167662875) has the molecular formula C39H51N7O7S and a molecular weight of 761.95 g/mol. Its IUPAC name is (3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 167662875
• Molecular Formula: C39H51N7O7S
• Molecular Weight: 761.95 g/mol
• Exact Mass: 761.36
• IUPAC Name: (3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1ccc([C@H](c2ccn3c(C)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCNCC3)c(C)cc2S1(=O)=O
• InChI: InChI=1S/C39H51N7O7S/c1-25-7-8-29(33(38(5,6)37(47)48)31-9-14-46-28(4)42-43-34(46)27(31)3)22-30(25)23-45-24-39(10-18-51-19-11-39)53-36-32(54(45,49)50)21-26(2)35(41-36)52-20-17-44-15-12-40-13-16-44/h7-9,14,21-22,33,40H,10-13,15-20,23-24H2,1-6H3,(H,47,48)/t33-/m1/s1
• InChIKey: SEUWCEBEJQQUHV-MGBGTMOVSA-N
• XLogP: 4.02
• TPSA: 160.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.95
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid (CID 167662875) is (3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid.

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

The canonical SMILES for (3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid is Cc1ccc([C@H](c2ccn3c(C)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCNCC3)c(C)cc2S1(=O)=O.

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

The InChIKey is SEUWCEBEJQQUHV-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H51N7O7S/c1-25-7-8-29(33(38(5,6)37(47)48)31-9-14-46-28(4)42-43-34(46)27(31)3)22-30(25)23-45-24-39(10-18-51-19-11-39)53-36-32(54(45,49)50)21-26(2)35(41-36)52-20-17-44-15-12-40-13-16-44/h7-9,14,21-22,33,40H,10-13,15-20,23-24H2,1-6H3,(H,47,48)/t33-/m1/s1.

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

(3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 761.95 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167662875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).