3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one

C28H33N3O3 — CID 139346872

IUPAC3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
SMILESC[C@H](CC(=O)N1CC[C@](O)(Cn2cnc(-c3ccccc3)cc2=O)CC1(C)C)c1ccccc1
InChIInChI=1S/C28H33N3O3/c1-21(22-10-6-4-7-11-22)16-26(33)31-15-14-28(34,18-27(31,2)3)19-30-20-29-24(17-25(30)32)23-12-8-5-9-13-23/h4-13,17,20-21,34H,14-16,18-19H2,1-3H3/t21-,28-/m1/s1
InChIKeySLMODRIKTKGWRD-LYZGTLIUSA-N
MW459.59 g/mol
LogP4.24
Rot. Bonds6

About 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 139346872) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID139346872
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
SMILESC[C@H](CC(=O)N1CC[C@](O)(Cn2cnc(-c3ccccc3)cc2=O)CC1(C)C)c1ccccc1
InChIInChI=1S/C28H33N3O3/c1-21(22-10-6-4-7-11-22)16-26(33)31-15-14-28(34,18-27(31,2)3)19-30-20-29-24(17-25(30)32)23-12-8-5-9-13-23/h4-13,17,20-21,34H,14-16,18-19H2,1-3H3/t21-,28-/m1/s1
InChIKeySLMODRIKTKGWRD-LYZGTLIUSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one (CID 139346872) is 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is C[C@H](CC(=O)N1CC[C@](O)(Cn2cnc(-c3ccccc3)cc2=O)CC1(C)C)c1ccccc1.
What is the InChIKey of 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is SLMODRIKTKGWRD-LYZGTLIUSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-21(22-10-6-4-7-11-22)16-26(33)31-15-14-28(34,18-27(31,2)3)19-30-20-29-24(17-25(30)32)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-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 459.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139346872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).