3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one

C28H29N3O3 — CID 134451418

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(C#Cc3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-22(24-10-6-3-7-11-24)18-26(32)30-16-14-28(34,15-17-30)20-31-21-29-25(19-27(31)33)13-12-23-8-4-2-5-9-23/h2-11,19,21-22,34H,14-18,20H2,1H3/t22-/m1/s1
InChIKeyPIPBCHIHVSLXPX-JOCHJYFZSA-N
MW455.56 g/mol
LogP3.19
Rot. Bonds5

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one (PubChem CID 134451418) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one
PubChem CID134451418
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(C#Cc3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C28H29N3O3/c1-22(24-10-6-3-7-11-24)18-26(32)30-16-14-28(34,15-17-30)20-31-21-29-25(19-27(31)33)13-12-23-8-4-2-5-9-23/h2-11,19,21-22,34H,14-18,20H2,1H3/t22-/m1/s1
InChIKeyPIPBCHIHVSLXPX-JOCHJYFZSA-N
XLogP3.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one (CID 134451418) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(C#Cc3ccccc3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one?
The InChIKey is PIPBCHIHVSLXPX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-22(24-10-6-3-7-11-24)18-26(32)30-16-14-28(34,15-17-30)20-31-21-29-25(19-27(31)33)13-12-23-8-4-2-5-9-23/h2-11,19,21-22,34H,14-18,20H2,1H3/t22-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one has a molecular weight of 455.56 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-phenylethynyl)pyrimidin-4-one is sourced from PubChem (CID 134451418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).