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

C24H27N5O4 — CID 91948205

IUPAC1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
SMILESCc1cc2oc(C(=O)N3CCCC(c4nc5c([nH]4)c(=O)n(C)c(=O)n5C)C3)c(C)c2cc1C
InChIInChI=1S/C24H27N5O4/c1-12-9-16-14(3)19(33-17(16)10-13(12)2)23(31)29-8-6-7-15(11-29)20-25-18-21(26-20)27(4)24(32)28(5)22(18)30/h9-10,15H,6-8,11H2,1-5H3,(H,25,26)
InChIKeyXJHWQWJHSKRUSI-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.65
Rot. Bonds2

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

1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione (PubChem CID 91948205) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
PubChem CID91948205
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
SMILESCc1cc2oc(C(=O)N3CCCC(c4nc5c([nH]4)c(=O)n(C)c(=O)n5C)C3)c(C)c2cc1C
InChIInChI=1S/C24H27N5O4/c1-12-9-16-14(3)19(33-17(16)10-13(12)2)23(31)29-8-6-7-15(11-29)20-25-18-21(26-20)27(4)24(32)28(5)22(18)30/h9-10,15H,6-8,11H2,1-5H3,(H,25,26)
InChIKeyXJHWQWJHSKRUSI-UHFFFAOYSA-N
XLogP2.65
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948203
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948304
1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948252
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 91948260
1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
CID 91948195
4-[(3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136861024
1,3-dimethyl-8-piperidin-3-yl-7H-purine-2,6-dione
CID 24846510
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 124970480
8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948378
1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948312

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione (CID 91948205) is 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione is Cc1cc2oc(C(=O)N3CCCC(c4nc5c([nH]4)c(=O)n(C)c(=O)n5C)C3)c(C)c2cc1C.
What is the InChIKey of 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione?
The InChIKey is XJHWQWJHSKRUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-12-9-16-14(3)19(33-17(16)10-13(12)2)23(31)29-8-6-7-15(11-29)20-25-18-21(26-20)27(4)24(32)28(5)22(18)30/h9-10,15H,6-8,11H2,1-5H3,(H,25,26).
What are the key properties of 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione has a molecular weight of 449.51 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 91948205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).