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

C39H48F3N7O7S — CID 156756627

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

2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 156756627) has the molecular formula C39H48F3N7O7S and a molecular weight of 815.92 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 156756627
• Molecular Formula: C39H48F3N7O7S
• Molecular Weight: 815.92 g/mol
• Exact Mass: 815.33
• IUPAC Name: 2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• SMILES: Cc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(NCCN3CCOCC3)c(C)cc2S1(=O)=O
• InChI: InChI=1S/C39H48F3N7O7S/c1-24-6-7-27(31(37(4,5)36(50)51)29-8-12-49-33(26(29)3)45-46-35(49)39(40,41)42)21-28(24)22-48-23-38(9-16-54-17-10-38)56-34-30(57(48,52)53)20-25(2)32(44-34)43-11-13-47-14-18-55-19-15-47/h6-8,12,20-21,31H,9-11,13-19,22-23H2,1-5H3,(H,43,44)(H,50,51)
• InChIKey: QZLSYGGJCHVHIM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 160.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.92
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 156756627) is 2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

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

The canonical SMILES for 2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(NCCN3CCOCC3)c(C)cc2S1(=O)=O.

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

The InChIKey is QZLSYGGJCHVHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N7O7S/c1-24-6-7-27(31(37(4,5)36(50)51)29-8-12-49-33(26(29)3)45-46-35(49)39(40,41)42)21-28(24)22-48-23-38(9-16-54-17-10-38)56-34-30(57(48,52)53)20-25(2)32(44-34)43-11-13-47-14-18-55-19-15-47/h6-8,12,20-21,31H,9-11,13-19,22-23H2,1-5H3,(H,43,44)(H,50,51).

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

2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 815.92 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[4-methyl-3-[[8-methyl-7-(2-morpholin-4-ylethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 156756627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).