1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione

C22H22N6O4 — CID 91948312

IUPAC1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(C(=O)c4cc(-c5ccccc5)on4)CC3)nc2n(C)c1=O
InChIInChI=1S/C22H22N6O4/c1-26-19-17(21(30)27(2)22(26)31)23-18(24-19)14-8-10-28(11-9-14)20(29)15-12-16(32-25-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,23,24)
InChIKeyLKZQUBSZWCFBDE-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.64
Rot. Bonds3

About 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione

1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione (PubChem CID 91948312) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
PubChem CID91948312
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(C(=O)c4cc(-c5ccccc5)on4)CC3)nc2n(C)c1=O
InChIInChI=1S/C22H22N6O4/c1-26-19-17(21(30)27(2)22(26)31)23-18(24-19)14-8-10-28(11-9-14)20(29)15-12-16(32-25-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,23,24)
InChIKeyLKZQUBSZWCFBDE-UHFFFAOYSA-N
XLogP1.64
TPSA119.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948346
8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948378
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948304
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313558
(5-phenyl-1,2-oxazol-3-yl)-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 70706302
1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide
CID 1093757
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 91946461
5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide
CID 91947883
2-[3-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56710651
[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51264852
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 91947884
1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948288

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione (CID 91948312) is 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C3CCN(C(=O)c4cc(-c5ccccc5)on4)CC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The InChIKey is LKZQUBSZWCFBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-26-19-17(21(30)27(2)22(26)31)23-18(24-19)14-8-10-28(11-9-14)20(29)15-12-16(32-25-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,23,24).
What are the key properties of 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione has a molecular weight of 434.46 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 91948312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).