1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one

C34H48N4O4 — CID 139347138

About 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one

1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one (PubChem CID 139347138) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one
• PubChem CID: 139347138
• Molecular Formula: C34H48N4O4
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.37
• IUPAC Name: 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one
• SMILES: CC(CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)C(C)(C)C1
• InChI: InChI=1S/C34H48N4O4/c1-25(20-26-10-6-4-7-11-26)31(40)37-17-14-34(42,33(2,3)23-37)24-38-22-29(32(41)36-18-15-35-16-19-36)28(21-30(38)39)27-12-8-5-9-13-27/h5,8-9,12-13,21-22,25-26,35,42H,4,6-7,10-11,14-20,23-24H2,1-3H3/t25?,34-/m0/s1
• InChIKey: RCKRBLQTXSFTRS-NCJJPXCVSA-N
• XLogP: 4.16
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one?

The IUPAC name of 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one (CID 139347138) is 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one.

What is the SMILES notation for 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one?

The canonical SMILES for 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one is CC(CC1CCCCC1)C(=O)N1CC[C@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)C(C)(C)C1.

What is the InChIKey of 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one?

The InChIKey is RCKRBLQTXSFTRS-NCJJPXCVSA-N. The full InChI is InChI=1S/C34H48N4O4/c1-25(20-26-10-6-4-7-11-26)31(40)37-17-14-34(42,33(2,3)23-37)24-38-22-29(32(41)36-18-15-35-16-19-36)28(21-30(38)39)27-12-8-5-9-13-27/h5,8-9,12-13,21-22,25-26,35,42H,4,6-7,10-11,14-20,23-24H2,1-3H3/t25?,34-/m0/s1.

What are the key properties of 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one?

1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one has a molecular weight of 576.78 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4R)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 139347138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).