6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one

C29H32N6O3 — CID 151080774

IUPAC6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=C([C@@H]1CCCC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(nnn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C29H32N6O3/c36-27(24-14-8-7-13-23(24)21-9-3-1-4-10-21)33-17-15-29(38,16-18-33)19-34-20-30-26-25(28(34)37)31-32-35(26)22-11-5-2-6-12-22/h1-6,9-12,20,23-24,38H,7-8,13-19H2/t23-,24+/m0/s1
InChIKeyMKBQGZAFBLOAQA-BJKOFHAPSA-N
MW512.61 g/mol
LogP3.30
Rot. Bonds5

About 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one

6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 151080774) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID151080774
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESO=C([C@@H]1CCCC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(nnn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C29H32N6O3/c36-27(24-14-8-7-13-23(24)21-9-3-1-4-10-21)33-17-15-29(38,16-18-33)19-34-20-30-26-25(28(34)37)31-32-35(26)22-11-5-2-6-12-22/h1-6,9-12,20,23-24,38H,7-8,13-19H2/t23-,24+/m0/s1
InChIKeyMKBQGZAFBLOAQA-BJKOFHAPSA-N
XLogP3.30
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-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-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
CID 150037575
6-amino-3-[[4-hydroxy-1-[(1S,2S)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
CID 155433977
3-[[4-hydroxy-1-(2-phenylcyclohexanecarbonyl)piperidin-4-yl]methyl]-7-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434051
6-[(4-hydroxypiperidin-4-yl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 139415060
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
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-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539992
3-[[1-[(3S,4S)-1-benzyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539844
3-[[4-hydroxy-1-[(1S,2S)-2-thiophen-3-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434355
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-[(3R,4R)-1-(2-acetylbenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539676
3-[[1-[1-(2-acetylbenzoyl)-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539677

Frequently Asked Questions

What is the IUPAC name of 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 151080774) is 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is O=C([C@@H]1CCCC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(nnn3-c3ccccc3)c2=O)CC1.
What is the InChIKey of 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MKBQGZAFBLOAQA-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H32N6O3/c36-27(24-14-8-7-13-23(24)21-9-3-1-4-10-21)33-17-15-29(38,16-18-33)19-34-20-30-26-25(28(34)37)31-32-35(26)22-11-5-2-6-12-22/h1-6,9-12,20,23-24,38H,7-8,13-19H2/t23-,24+/m0/s1.
What are the key properties of 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 512.61 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-hydroxy-1-[(1R,2R)-2-phenylcyclohexanecarbonyl]piperidin-4-yl]methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 151080774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).