methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate

C32H36N6O4S — CID 169261544

About methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate

methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate (PubChem CID 169261544) has the molecular formula C32H36N6O4S and a molecular weight of 600.75 g/mol. Its IUPAC name is methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate
• PubChem CID: 169261544
• Molecular Formula: C32H36N6O4S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.25
• IUPAC Name: methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate
• SMILES: CC[C@@H]1CN(Cc2cc([C@H](c3cnc4c(nnn4C)c3C)C(C)(C)C(=O)OC)cc3ccsc23)Cc2[nH]c(=O)ccc2O1
• InChI: InChI=1S/C32H36N6O4S/c1-7-22-16-38(17-24-25(42-22)8-9-26(39)34-24)15-21-13-20(12-19-10-11-43-29(19)21)27(32(3,4)31(40)41-6)23-14-33-30-28(18(23)2)35-36-37(30)5/h8-14,22,27H,7,15-17H2,1-6H3,(H,34,39)/t22-,27-/m1/s1
• InChIKey: KXQJFDJAQUISGA-AJTFRIOCSA-N
• XLogP: 5.08
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate?

The IUPAC name of methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate (CID 169261544) is methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate is CC[C@@H]1CN(Cc2cc([C@H](c3cnc4c(nnn4C)c3C)C(C)(C)C(=O)OC)cc3ccsc23)Cc2[nH]c(=O)ccc2O1.

What is the InChIKey of methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate?

The InChIKey is KXQJFDJAQUISGA-AJTFRIOCSA-N. The full InChI is InChI=1S/C32H36N6O4S/c1-7-22-16-38(17-24-25(42-22)8-9-26(39)34-24)15-21-13-20(12-19-10-11-43-29(19)21)27(32(3,4)31(40)41-6)23-14-33-30-28(18(23)2)35-36-37(30)5/h8-14,22,27H,7,15-17H2,1-6H3,(H,34,39)/t22-,27-/m1/s1.

What are the key properties of methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate?

methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate has a molecular weight of 600.75 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 169261544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).