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

C27H31N3O3 — CID 139346910

IUPAC3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)([C@@H](C)n2cnc(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-20(22-9-5-3-6-10-22)17-25(31)29-15-13-27(33,14-16-29)21(2)30-19-28-24(18-26(30)32)23-11-7-4-8-12-23/h3-12,18-21,33H,13-17H2,1-2H3/t20-,21-/m1/s1
InChIKeyQHKZVYQZUCNWAQ-NHCUHLMSSA-N
MW445.56 g/mol
LogP4.02
Rot. Bonds6

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

3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one (PubChem CID 139346910) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one
PubChem CID139346910
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)([C@@H](C)n2cnc(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-20(22-9-5-3-6-10-22)17-25(31)29-15-13-27(33,14-16-29)21(2)30-19-28-24(18-26(30)32)23-11-7-4-8-12-23/h3-12,18-21,33H,13-17H2,1-2H3/t20-,21-/m1/s1
InChIKeyQHKZVYQZUCNWAQ-NHCUHLMSSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one with MolForge

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Related Compounds

4-hydroxy-4-[1-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]piperidine-1-carboxylic acid
CID 175292047
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 139414925
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
3-[[(4R)-4-hydroxy-2,2-dimethyl-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 139346872
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 134218638
1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carboxylic acid
CID 134211837
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 134451221
6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 139415035
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-(propan-2-ylamino)ethylamino]pyrimidin-4-one
CID 139414723
1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-5-phenyl-4-prop-1-en-2-ylpyridin-2-one
CID 139347178
6-(4-aminopiperidin-1-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one;hydrochloride
CID 139414747

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one (CID 139346910) is 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)([C@@H](C)n2cnc(-c3ccccc3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one?
The InChIKey is QHKZVYQZUCNWAQ-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(22-9-5-3-6-10-22)17-25(31)29-15-13-27(33,14-16-29)21(2)30-19-28-24(18-26(30)32)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-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one?
3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one has a molecular weight of 445.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]ethyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139346910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).