6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one

C25H31N5O3 — CID 134451186

IUPAC6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC=C(C)[C@H](C)CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4)n(C)nc3c2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-17(2)18(3)14-20(31)29-12-10-25(33,11-13-29)15-30-16-26-21-22(24(30)32)27-28(4)23(21)19-8-6-5-7-9-19/h5-9,16,18,33H,1,10-15H2,2-4H3/t18-/m1/s1
InChIKeyXCFGSGDVHPTWJN-GOSISDBHSA-N
MW449.56 g/mol
LogP2.75
Rot. Bonds6

About 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one

6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451186) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451186
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC=C(C)[C@H](C)CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4)n(C)nc3c2=O)CC1
InChIInChI=1S/C25H31N5O3/c1-17(2)18(3)14-20(31)29-12-10-25(33,11-13-29)15-30-16-26-21-22(24(30)32)27-28(4)23(21)19-8-6-5-7-9-19/h5-9,16,18,33H,1,10-15H2,2-4H3/t18-/m1/s1
InChIKeyXCFGSGDVHPTWJN-GOSISDBHSA-N
XLogP2.75
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Usp7-IN-3
CID 131750088
(R)-3-(4-(Aminomethyl)phenyl)-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 131750078
(R)-3-Bromo-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 131750087
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-isopropyl-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451155
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
(R)-3-Ethynyl-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451218
(R)-3-(6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)benzamide
CID 134451266
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451274
(R)-3-(6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)benzonitrile
CID 134451359
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-3-(3-(morpholinomethyl)phenyl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451400

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451186) is 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one is C=C(C)[C@H](C)CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccccc4)n(C)nc3c2=O)CC1.
What is the InChIKey of 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is XCFGSGDVHPTWJN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17(2)18(3)14-20(31)29-12-10-25(33,11-13-29)15-30-16-26-21-22(24(30)32)27-28(4)23(21)19-8-6-5-7-9-19/h5-9,16,18,33H,1,10-15H2,2-4H3/t18-/m1/s1.
What are the key properties of 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one?
6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 449.56 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(3R)-3,4-dimethylpent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).