(3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C21H31N5O2 — CID 95198222

About (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

(3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95198222) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• PubChem CID: 95198222
• Molecular Formula: C21H31N5O2
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.25
• IUPAC Name: (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• SMILES: CC(C)c1ccc(CN2CCC[C@@](O)(CNCCc3ncnn3C)C2=O)cc1
• InChI: InChI=1S/C21H31N5O2/c1-16(2)18-7-5-17(6-8-18)13-26-12-4-10-21(28,20(26)27)14-22-11-9-19-23-15-24-25(19)3/h5-8,15-16,22,28H,4,9-14H2,1-3H3/t21-/m1/s1
• InChIKey: IUSQMMOJUMQHRN-OAQYLSRUSA-N
• XLogP: 1.62
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The IUPAC name of (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95198222) is (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

What is the SMILES notation for (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The canonical SMILES for (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@@](O)(CNCCc3ncnn3C)C2=O)cc1.

What is the InChIKey of (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The InChIKey is IUSQMMOJUMQHRN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16(2)18-7-5-17(6-8-18)13-26-12-4-10-21(28,20(26)27)14-22-11-9-19-23-15-24-25(19)3/h5-8,15-16,22,28H,4,9-14H2,1-3H3/t21-/m1/s1.

What are the key properties of (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

(3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 385.51 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95198222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).