(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-(1-piperidin-1-ylpropan-2-ylamino)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid

C41H55N7O6S — CID 162046374

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-(1-piperidin-1-ylpropan-2-ylamino)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-(1-piperidin-1-ylpropan-2-ylamino)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid (PubChem CID 162046374) has the molecular formula C41H55N7O6S and a molecular weight of 774.00 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-(1-piperidin-1-ylpropan-2-ylamino)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-(1-piperidin-1-ylpropan-2-ylamino)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
• PubChem CID: 162046374
• Molecular Formula: C41H55N7O6S
• Molecular Weight: 774.00 g/mol
• Exact Mass: 773.39
• 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-(1-piperidin-1-ylpropan-2-ylamino)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(NC(C)CN3CCCCC3)c(C)cc2S1(=O)=O
• InChI: InChI=1S/C41H55N7O6S/c1-26-11-12-31(35(40(6,7)39(49)50)33-13-18-48-30(5)44-45-37(48)29(33)4)22-32(26)24-47-25-41(14-19-53-20-15-41)54-38-34(55(47,51)52)21-27(2)36(43-38)42-28(3)23-46-16-9-8-10-17-46/h11-13,18,21-22,28,35H,8-10,14-17,19-20,23-25H2,1-7H3,(H,42,43)(H,49,50)/t28?,35-/m1/s1
• InChIKey: YXYCZACHBXMGEI-LJDFVPJLSA-N
• XLogP: 6.02
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.00
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(1-piperidin-1-ylpropan-2-ylamino)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-(1-piperidin-1-ylpropan-2-ylamino)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid (CID 162046374) 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-(1-piperidin-1-ylpropan-2-ylamino)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-(1-piperidin-1-ylpropan-2-ylamino)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-(1-piperidin-1-ylpropan-2-ylamino)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(NC(C)CN3CCCCC3)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-(1-piperidin-1-ylpropan-2-ylamino)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid?

The InChIKey is YXYCZACHBXMGEI-LJDFVPJLSA-N. The full InChI is InChI=1S/C41H55N7O6S/c1-26-11-12-31(35(40(6,7)39(49)50)33-13-18-48-30(5)44-45-37(48)29(33)4)22-32(26)24-47-25-41(14-19-53-20-15-41)54-38-34(55(47,51)52)21-27(2)36(43-38)42-28(3)23-46-16-9-8-10-17-46/h11-13,18,21-22,28,35H,8-10,14-17,19-20,23-25H2,1-7H3,(H,42,43)(H,49,50)/t28?,35-/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-(1-piperidin-1-ylpropan-2-ylamino)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-(1-piperidin-1-ylpropan-2-ylamino)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 774.00 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-(1-piperidin-1-ylpropan-2-ylamino)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 162046374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).