3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one

C28H36N6O3 — CID 139414706

IUPAC3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(N3CCC(c4ccn[nH]4)CC3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C28H36N6O3/c1-21(22-5-3-2-4-6-22)17-26(35)33-15-10-28(37,11-16-33)19-34-20-29-25(18-27(34)36)32-13-8-23(9-14-32)24-7-12-30-31-24/h2-7,12,18,20-21,23,37H,8-11,13-17,19H2,1H3,(H,30,31)
InChIKeyQQHUBLVZRJBSIP-UHFFFAOYSA-N
MW504.64 g/mol
LogP2.90
Rot. Bonds7

About 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one (PubChem CID 139414706) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one
PubChem CID139414706
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(N3CCC(c4ccn[nH]4)CC3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C28H36N6O3/c1-21(22-5-3-2-4-6-22)17-26(35)33-15-10-28(37,11-16-33)19-34-20-29-25(18-27(34)36)32-13-8-23(9-14-32)24-7-12-30-31-24/h2-7,12,18,20-21,23,37H,8-11,13-17,19H2,1H3,(H,30,31)
InChIKeyQQHUBLVZRJBSIP-UHFFFAOYSA-N
XLogP2.90
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-aminopiperidin-1-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one;hydrochloride
CID 139414747
6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451231
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one
CID 139414729
6-(2,8-diazaspiro[4.5]decan-8-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 139414805
6-(2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 139414703
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[3-(methoxymethyl)azetidin-1-yl]pyrimidin-4-one
CID 139414698
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 139414925
6-[2-(dimethylamino)ethyl-methylamino]-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 139415035
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 134218638
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-(propan-2-ylamino)ethylamino]pyrimidin-4-one
CID 139414723
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 134451221

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one (CID 139414706) is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one is CC(CC(=O)N1CCC(O)(Cn2cnc(N3CCC(c4ccn[nH]4)CC3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one?
The InChIKey is QQHUBLVZRJBSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-21(22-5-3-2-4-6-22)17-26(35)33-15-10-28(37,11-16-33)19-34-20-29-25(18-27(34)36)32-13-8-23(9-14-32)24-7-12-30-31-24/h2-7,12,18,20-21,23,37H,8-11,13-17,19H2,1H3,(H,30,31).
What are the key properties of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one has a molecular weight of 504.64 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 139414706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).