3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one

C28H39N3O3 — CID 134209726

About 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 134209726) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
• PubChem CID: 134209726
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
• SMILES: C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1
• InChI: InChI=1S/C28H39N3O3/c1-21(16-22-10-6-4-7-11-22)26(33)30-15-14-28(34,27(2,3)18-30)19-31-20-29-24(17-25(31)32)23-12-8-5-9-13-23/h5,8-9,12-13,17,20-22,34H,4,6-7,10-11,14-16,18-19H2,1-3H3/t21-,28-/m1/s1
• InChIKey: QOOKMHTXFVMKRS-LYZGTLIUSA-N
• XLogP: 4.51
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?

The IUPAC name of 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (CID 134209726) is 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.

What is the SMILES notation for 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?

The canonical SMILES for 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1.

What is the InChIKey of 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?

The InChIKey is QOOKMHTXFVMKRS-LYZGTLIUSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-21(16-22-10-6-4-7-11-22)26(33)30-15-14-28(34,27(2,3)18-30)19-31-20-29-24(17-25(31)32)23-12-8-5-9-13-23/h5,8-9,12-13,17,20-22,34H,4,6-7,10-11,14-16,18-19H2,1-3H3/t21-,28-/m1/s1.

What are the key properties of 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?

3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 465.64 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 134209726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).