3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one

C28H33N3O3 — CID 134218772

IUPAC3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1)c1ccccc1
InChIInChI=1S/C28H33N3O3/c1-21(22-10-6-4-7-11-22)16-25(32)30-15-14-28(34,27(2,3)18-30)19-31-20-29-24(17-26(31)33)23-12-8-5-9-13-23/h4-13,17,20-21,34H,14-16,18-19H2,1-3H3/t21-,28?/m1/s1
InChIKeyLQTAGEGKAVMCNK-IHKRANBOSA-N
MW459.59 g/mol
LogP4.09
Rot. Bonds6

About 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one

3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 134218772) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID134218772
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1)c1ccccc1
InChIInChI=1S/C28H33N3O3/c1-21(22-10-6-4-7-11-22)16-25(32)30-15-14-28(34,27(2,3)18-30)19-31-20-29-24(17-26(31)33)23-12-8-5-9-13-23/h4-13,17,20-21,34H,14-16,18-19H2,1-3H3/t21-,28?/m1/s1
InChIKeyLQTAGEGKAVMCNK-IHKRANBOSA-N
XLogP4.09
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (CID 134218772) is 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is LQTAGEGKAVMCNK-IHKRANBOSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-21(22-10-6-4-7-11-22)16-25(32)30-15-14-28(34,27(2,3)18-30)19-31-20-29-24(17-26(31)33)23-12-8-5-9-13-23/h4-13,17,20-21,34H,14-16,18-19H2,1-3H3/t21-,28?/m1/s1.
What are the key properties of 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 459.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-3,3-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 134218772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).