3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C28H31N5O4 — CID 134451182

IUPAC3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(O)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H31N5O4/c1-19(20-7-4-3-5-8-20)15-23(35)32-13-11-28(37,12-14-32)17-33-18-29-24-25(27(33)36)30-31(2)26(24)21-9-6-10-22(34)16-21/h3-10,16,18-19,34,37H,11-15,17H2,1-2H3/t19-/m1/s1
InChIKeyLGEIGCWCSAYZMY-LJQANCHMSA-N
MW501.59 g/mol
LogP3.05
Rot. Bonds6

About 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451182) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451182
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(O)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C28H31N5O4/c1-19(20-7-4-3-5-8-20)15-23(35)32-13-11-28(37,12-14-32)17-33-18-29-24-25(27(33)36)30-31(2)26(24)21-9-6-10-22(34)16-21/h3-10,16,18-19,34,37H,11-15,17H2,1-2H3/t19-/m1/s1
InChIKeyLGEIGCWCSAYZMY-LJQANCHMSA-N
XLogP3.05
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-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

3-(2-Fluorophenyl)-6-((4-hydroxy-1-((R)-3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451172
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451180
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(4-(hydroxymethyl)phenyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451185
3-[3-[(dimethylamino)methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 145993507
US10766903, Example 37
CID 139414812
US10766903, Example 53
CID 134451467
5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135879516
3-(2-Fluorophenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414743
6-[[4-Hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414813
6-[[4-Hydroxy-1-(2,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 175345958
Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxybenzoate;bis(2,2,2-trifluoroacetic acid)
CID 175845566
US10766903, Example 112
CID 134451351

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451182) is 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(O)c4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is LGEIGCWCSAYZMY-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-19(20-7-4-3-5-8-20)15-23(35)32-13-11-28(37,12-14-32)17-33-18-29-24-25(27(33)36)30-31(2)26(24)21-9-6-10-22(34)16-21/h3-10,16,18-19,34,37H,11-15,17H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 501.59 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).