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

C21H33N3O2 — CID 28641247

IUPAC(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one
SMILESCC(C)(C)CN1CCC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C21H33N3O2/c1-20(2,3)16-24-11-7-10-21(26,19(24)25)17-22-12-14-23(15-13-22)18-8-5-4-6-9-18/h4-6,8-9,26H,7,10-17H2,1-3H3/t21-/m1/s1
InChIKeyYVWVXLQTJDFDGJ-OAQYLSRUSA-N
MW359.51 g/mol
LogP2.21
Rot. Bonds4

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

(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one (PubChem CID 28641247) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one
PubChem CID28641247
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one
SMILESCC(C)(C)CN1CCC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C21H33N3O2/c1-20(2,3)16-24-11-7-10-21(26,19(24)25)17-22-12-14-23(15-13-22)18-8-5-4-6-9-18/h4-6,8-9,26H,7,10-17H2,1-3H3/t21-/m1/s1
InChIKeyYVWVXLQTJDFDGJ-OAQYLSRUSA-N
XLogP2.21
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one?
The IUPAC name of (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one (CID 28641247) is (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one?
The canonical SMILES for (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one is CC(C)(C)CN1CCC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one?
The InChIKey is YVWVXLQTJDFDGJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-20(2,3)16-24-11-7-10-21(26,19(24)25)17-22-12-14-23(15-13-22)18-8-5-4-6-9-18/h4-6,8-9,26H,7,10-17H2,1-3H3/t21-/m1/s1.
What are the key properties of (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one?
(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one has a molecular weight of 359.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one is sourced from PubChem (CID 28641247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).