tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate

C39H56N4O6 — CID 139347336

About tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 139347336) has the molecular formula C39H56N4O6 and a molecular weight of 676.90 g/mol. Its IUPAC name is tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 139347336
• Molecular Formula: C39H56N4O6
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.42
• IUPAC Name: tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate
• SMILES: C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccccc3)cc2=O)C(C)(C)C1
• InChI: InChI=1S/C39H56N4O6/c1-28(23-29-13-9-7-10-14-29)34(45)42-18-17-39(48,38(5,6)26-42)27-43-25-32(31(24-33(43)44)30-15-11-8-12-16-30)35(46)40-19-21-41(22-20-40)36(47)49-37(2,3)4/h8,11-12,15-16,24-25,28-29,48H,7,9-10,13-14,17-23,26-27H2,1-6H3/t28-,39?/m1/s1
• InChIKey: YENFJVIUOPJBNR-RRZXGEHQSA-N
• XLogP: 5.80
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate (CID 139347336) is tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3ccccc3)cc2=O)C(C)(C)C1.

What is the InChIKey of tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is YENFJVIUOPJBNR-RRZXGEHQSA-N. The full InChI is InChI=1S/C39H56N4O6/c1-28(23-29-13-9-7-10-14-29)34(45)42-18-17-39(48,38(5,6)26-42)27-43-25-32(31(24-33(43)44)30-15-11-8-12-16-30)35(46)40-19-21-41(22-20-40)36(47)49-37(2,3)4/h8,11-12,15-16,24-25,28-29,48H,7,9-10,13-14,17-23,26-27H2,1-6H3/t28-,39?/m1/s1.

What are the key properties of tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 676.90 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 139347336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).