3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

C31H34N4O4 — CID 155434200

IUPAC3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C([C@@H]1CCC[C@@H](O)[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C31H34N4O4/c36-26-13-7-12-24(27(26)22-8-3-1-4-9-22)29(37)33-18-15-31(39,16-19-33)20-34-21-32-28-25(30(34)38)14-17-35(28)23-10-5-2-6-11-23/h1-6,8-11,14,17,21,24,26-27,36,39H,7,12-13,15-16,18-20H2/t24-,26-,27+/m1/s1
InChIKeyUQOPHHIZETUCTQ-IEUSDUHPSA-N
MW526.64 g/mol
LogP3.49
Rot. Bonds5

About 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155434200) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID155434200
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Name3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C([C@@H]1CCC[C@@H](O)[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C31H34N4O4/c36-26-13-7-12-24(27(26)22-8-3-1-4-9-22)29(37)33-18-15-31(39,16-19-33)20-34-21-32-28-25(30(34)38)14-17-35(28)23-10-5-2-6-11-23/h1-6,8-11,14,17,21,24,26-27,36,39H,7,12-13,15-16,18-20H2/t24-,26-,27+/m1/s1
InChIKeyUQOPHHIZETUCTQ-IEUSDUHPSA-N
XLogP3.49
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]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

3-[[1-[(3R,4R)-1-(2,2-dimethylpropanoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 138609581
3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434051
3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazine-2-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 138608448
3-[[1-[(1S,2S)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155163152
3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434014
3-[[4-hydroxy-1-[(1R,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexanecarbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 152579930
tert-butyl 4-[4-hydroxy-4-[[7-(4-methoxyphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidine-1-carboxylate
CID 155889047
6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 151080774
3-[[4-hydroxy-1-[(3R,4R)-1-(1,3-oxazol-4-ylmethyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540522
3-[[4-hydroxy-1-[1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 171637905
3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540494
3-[[1-[(3R,4R)-1-(2-fluorophenyl)sulfonyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138608388

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 155434200) is 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is O=C([C@@H]1CCC[C@@H](O)[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is UQOPHHIZETUCTQ-IEUSDUHPSA-N. The full InChI is InChI=1S/C31H34N4O4/c36-26-13-7-12-24(27(26)22-8-3-1-4-9-22)29(37)33-18-15-31(39,16-19-33)20-34-21-32-28-25(30(34)38)14-17-35(28)23-10-5-2-6-11-23/h1-6,8-11,14,17,21,24,26-27,36,39H,7,12-13,15-16,18-20H2/t24-,26-,27+/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 526.64 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(1R,2R,3R)-3-hydroxy-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155434200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).