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

C20H21N5O5 — CID 91948378

IUPAC8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc2n(C)c1=O
InChIInChI=1S/C20H21N5O5/c1-23-17-15(19(27)24(2)20(23)28)21-16(22-17)11-5-7-25(8-6-11)18(26)12-3-4-13-14(9-12)30-10-29-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22)
InChIKeyINXWUHAINIHWHV-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.71
Rot. Bonds2

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

8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 91948378) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID91948378
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc2n(C)c1=O
InChIInChI=1S/C20H21N5O5/c1-23-17-15(19(27)24(2)20(23)28)21-16(22-17)11-5-7-25(8-6-11)18(26)12-3-4-13-14(9-12)30-10-29-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22)
InChIKeyINXWUHAINIHWHV-UHFFFAOYSA-N
XLogP0.71
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948312
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91947982
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948304
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124985003
1,3-benzodioxol-5-yl-[4-(5-methyl-1H-indol-2-yl)piperidin-1-yl]methanone
CID 113088055
1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948288
1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948252
1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124961819
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1'-(1,3-benzodioxole-5-carbonyl)-2-cyclopropylspiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,3'-piperidine]-4-one
CID 155492985

Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione (CID 91948378) is 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nc2n(C)c1=O.
What is the InChIKey of 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is INXWUHAINIHWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-23-17-15(19(27)24(2)20(23)28)21-16(22-17)11-5-7-25(8-6-11)18(26)12-3-4-13-14(9-12)30-10-29-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22).
What are the key properties of 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 411.42 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 91948378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).