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

C28H36N6O3 — CID 134451426

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one
SMILESC[C@H](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)/t21-/m1/s1
InChIKeyQQHUBLVZRJBSIP-OAQYLSRUSA-N
MW504.64 g/mol
LogP2.90
Rot. Bonds7

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

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one (PubChem CID 134451426) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-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-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one
PubChem CID134451426
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one
SMILESC[C@H](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)/t21-/m1/s1
InChIKeyQQHUBLVZRJBSIP-OAQYLSRUSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-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-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one (CID 134451426) is 3-[[4-hydroxy-1-[(3R)-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-[(3R)-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-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N3CCC(c4ccn[nH]4)CC3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one?
The InChIKey is QQHUBLVZRJBSIP-OAQYLSRUSA-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)/t21-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-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-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 134451426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).