2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C37H44F3N7O6S — CID 146400026

IUPAC2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1cnc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1(=O)=O
InChIInChI=1S/C37H44F3N7O6S/c1-22-17-28-32(42-31(22)52-16-15-45-12-7-6-8-13-45)53-36(10-11-36)21-46(54(28,50)51)20-25-18-27(41-19-23(25)2)29(35(4,5)34(48)49)26-9-14-47-30(24(26)3)43-44-33(47)37(38,39)40/h9,14,17-19,29H,6-8,10-13,15-16,20-21H2,1-5H3,(H,48,49)
InChIKeyIIOVXCDIHNWBLD-UHFFFAOYSA-N
MW771.86 g/mol
LogP5.69
Rot. Bonds10

About 2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146400026) has the molecular formula C37H44F3N7O6S and a molecular weight of 771.86 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146400026
Molecular FormulaC37H44F3N7O6S
Molecular Weight771.86 g/mol
Exact Mass771.30
IUPAC Name2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1cnc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1(=O)=O
InChIInChI=1S/C37H44F3N7O6S/c1-22-17-28-32(42-31(22)52-16-15-45-12-7-6-8-13-45)53-36(10-11-36)21-46(54(28,50)51)20-25-18-27(41-19-23(25)2)29(35(4,5)34(48)49)26-9-14-47-30(24(26)3)43-44-33(47)37(38,39)40/h9,14,17-19,29H,6-8,10-13,15-16,20-21H2,1-5H3,(H,48,49)
InChIKeyIIOVXCDIHNWBLD-UHFFFAOYSA-N
XLogP5.69
TPSA152.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-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-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146400026) is 2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-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-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-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-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1cnc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1(=O)=O.
What is the InChIKey of 2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is IIOVXCDIHNWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N7O6S/c1-22-17-28-32(42-31(22)52-16-15-45-12-7-6-8-13-45)53-36(10-11-36)21-46(54(28,50)51)20-25-18-27(41-19-23(25)2)29(35(4,5)34(48)49)26-9-14-47-30(24(26)3)43-44-33(47)37(38,39)40/h9,14,17-19,29H,6-8,10-13,15-16,20-21H2,1-5H3,(H,48,49).
What are the key properties of 2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 771.86 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146400026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).