3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one

C27H31N3O3 — CID 166628869

IUPAC3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one
SMILESCC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)[C@H](C)Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O3/c1-20(17-22-9-5-3-6-10-22)26(32)29-15-13-27(33,14-16-29)21(2)30-19-28-24(18-25(30)31)23-11-7-4-8-12-23/h3-12,18-21,33H,13-17H2,1-2H3/t20-,21?/m1/s1
InChIKeyWZWVNROMJYVGPF-VQCQRNETSA-N
MW445.56 g/mol
LogP3.70
Rot. Bonds6

About 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one

3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one (PubChem CID 166628869) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one
PubChem CID166628869
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one
SMILESCC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)[C@H](C)Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O3/c1-20(17-22-9-5-3-6-10-22)26(32)29-15-13-27(33,14-16-29)21(2)30-19-28-24(18-25(30)31)23-11-7-4-8-12-23/h3-12,18-21,33H,13-17H2,1-2H3/t20-,21?/m1/s1
InChIKeyWZWVNROMJYVGPF-VQCQRNETSA-N
XLogP3.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one (CID 166628869) is 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one is CC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)[C@H](C)Cc2ccccc2)CC1.
What is the InChIKey of 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one?
The InChIKey is WZWVNROMJYVGPF-VQCQRNETSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(17-22-9-5-3-6-10-22)26(32)29-15-13-27(33,14-16-29)21(2)30-19-28-24(18-25(30)31)23-11-7-4-8-12-23/h3-12,18-21,33H,13-17H2,1-2H3/t20-,21?/m1/s1.
What are the key properties of 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one?
3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one has a molecular weight of 445.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 166628869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).