(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one

C21H32N2O5 — CID 95219529

About (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one

(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one (PubChem CID 95219529) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one
• PubChem CID: 95219529
• Molecular Formula: C21H32N2O5
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.23
• IUPAC Name: (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one
• SMILES: COc1cccc(CN2CCC[C@@](O)(CN3CCC(CO)CC3)C2=O)c1OC
• InChI: InChI=1S/C21H32N2O5/c1-27-18-6-3-5-17(19(18)28-2)13-23-10-4-9-21(26,20(23)25)15-22-11-7-16(14-24)8-12-22/h3,5-6,16,24,26H,4,7-15H2,1-2H3/t21-/m1/s1
• InChIKey: DWMATQJNAUVYHU-OAQYLSRUSA-N
• XLogP: 1.26
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one?

The IUPAC name of (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one (CID 95219529) is (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one.

What is the SMILES notation for (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one?

The canonical SMILES for (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one is COc1cccc(CN2CCC[C@@](O)(CN3CCC(CO)CC3)C2=O)c1OC.

What is the InChIKey of (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one?

The InChIKey is DWMATQJNAUVYHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-27-18-6-3-5-17(19(18)28-2)13-23-10-4-9-21(26,20(23)25)15-22-11-7-16(14-24)8-12-22/h3,5-6,16,24,26H,4,7-15H2,1-2H3/t21-/m1/s1.

What are the key properties of (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one?

(3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one has a molecular weight of 392.50 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-2-one is sourced from PubChem (CID 95219529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).