tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate

C39H51N5O7S — CID 169220590

About tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate (PubChem CID 169220590) has the molecular formula C39H51N5O7S and a molecular weight of 733.93 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate
• PubChem CID: 169220590
• Molecular Formula: C39H51N5O7S
• Molecular Weight: 733.93 g/mol
• Exact Mass: 733.35
• IUPAC Name: tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate
• SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)c2c(c1C)OC(C)(C1CCN(C(=O)OC(C)(C)C)CC1)O2
• InChI: InChI=1S/C39H51N5O7S/c1-22-16-31(52-9)30(36(46)42-22)19-41-35(45)28-17-29(26-10-11-32(40-18-26)44-20-23(2)48-24(3)21-44)34-33(25(28)4)49-39(8,50-34)27-12-14-43(15-13-27)37(47)51-38(5,6)7/h10-11,16-18,23-24,27H,12-15,19-21H2,1-9H3,(H,41,45)(H,42,46)/t23-,24+,39?
• InChIKey: VNECHIFFDTVXIM-SXMXKHQRSA-N
• XLogP: 6.45
• TPSA: 135.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.93
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate (CID 169220590) is tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)c2c(c1C)OC(C)(C1CCN(C(=O)OC(C)(C)C)CC1)O2.

What is the InChIKey of tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate?

The InChIKey is VNECHIFFDTVXIM-SXMXKHQRSA-N. The full InChI is InChI=1S/C39H51N5O7S/c1-22-16-31(52-9)30(36(46)42-22)19-41-35(45)28-17-29(26-10-11-32(40-18-26)44-20-23(2)48-24(3)21-44)34-33(25(28)4)49-39(8,50-34)27-12-14-43(15-13-27)37(47)51-38(5,6)7/h10-11,16-18,23-24,27H,12-15,19-21H2,1-9H3,(H,41,45)(H,42,46)/t23-,24+,39?.

What are the key properties of tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate has a molecular weight of 733.93 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-5-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1,3-benzodioxol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169220590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).