3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one

C30H38N6O3 — CID 139414729

IUPAC3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(N3CCN(Cc4ccccn4)CC3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C30H38N6O3/c1-24(25-7-3-2-4-8-25)19-28(37)35-13-10-30(39,11-14-35)22-36-23-32-27(20-29(36)38)34-17-15-33(16-18-34)21-26-9-5-6-12-31-26/h2-9,12,20,23-24,39H,10-11,13-19,21-22H2,1H3
InChIKeyVEFOCJWDURIQPH-UHFFFAOYSA-N
MW530.67 g/mol
LogP2.51
Rot. Bonds8

About 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one (PubChem CID 139414729) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one
PubChem CID139414729
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(N3CCN(Cc4ccccn4)CC3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C30H38N6O3/c1-24(25-7-3-2-4-8-25)19-28(37)35-13-10-30(39,11-14-35)22-36-23-32-27(20-29(36)38)34-17-15-33(16-18-34)21-26-9-5-6-12-31-26/h2-9,12,20,23-24,39H,10-11,13-19,21-22H2,1H3
InChIKeyVEFOCJWDURIQPH-UHFFFAOYSA-N
XLogP2.51
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one (CID 139414729) is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one is CC(CC(=O)N1CCC(O)(Cn2cnc(N3CCN(Cc4ccccn4)CC3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one?
The InChIKey is VEFOCJWDURIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-24(25-7-3-2-4-8-25)19-28(37)35-13-10-30(39,11-14-35)22-36-23-32-27(20-29(36)38)34-17-15-33(16-18-34)21-26-9-5-6-12-31-26/h2-9,12,20,23-24,39H,10-11,13-19,21-22H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one has a molecular weight of 530.67 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 139414729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).