tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate

C38H45N7O9S — CID 90921527

About tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate (PubChem CID 90921527) has the molecular formula C38H45N7O9S and a molecular weight of 775.89 g/mol. Its IUPAC name is tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate
• PubChem CID: 90921527
• Molecular Formula: C38H45N7O9S
• Molecular Weight: 775.89 g/mol
• Exact Mass: 775.30
• IUPAC Name: tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate
• SMILES: CCOc1ncccc1C1(NC(=O)N2CCC(NC3CN(C(=O)OC(C)(C)C)C3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
• InChI: InChI=1S/C38H45N7O9S/c1-7-53-33-28(9-8-16-40-33)38(42-35(47)43-17-14-25(15-18-43)41-26-22-44(23-26)36(48)54-37(2,3)4)29-19-24(21-39)10-12-30(29)45(34(38)46)55(49,50)32-13-11-27(51-5)20-31(32)52-6/h8-13,16,19-20,25-26,41H,7,14-15,17-18,22-23H2,1-6H3,(H,42,47)
• InChIKey: GFCHTFRSJOEUMN-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 192.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.89
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate (CID 90921527) is tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate is CCOc1ncccc1C1(NC(=O)N2CCC(NC3CN(C(=O)OC(C)(C)C)C3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.

What is the InChIKey of tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate?

The InChIKey is GFCHTFRSJOEUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O9S/c1-7-53-33-28(9-8-16-40-33)38(42-35(47)43-17-14-25(15-18-43)41-26-22-44(23-26)36(48)54-37(2,3)4)29-19-24(21-39)10-12-30(29)45(34(38)46)55(49,50)32-13-11-27(51-5)20-31(32)52-6/h8-13,16,19-20,25-26,41H,7,14-15,17-18,22-23H2,1-6H3,(H,42,47).

What are the key properties of tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate has a molecular weight of 775.89 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]carbamoyl]piperidin-4-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 90921527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).