7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C24H27N6O4+ — CID 78203221

IUPAC7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCN(C(=O)c4ccco4)CC3)=[N+]2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C24H27N6O4/c1-26-21-20(23(32)27(2)24(26)33)30(15-17-7-4-3-5-8-17)19(25-21)16-28-10-12-29(13-11-28)22(31)18-9-6-14-34-18/h3-9,14,20H,10-13,15-16H2,1-2H3/q+1
InChIKeyJDUICHHFYTVVKB-UHFFFAOYSA-N
MW463.52 g/mol
LogP0.95
Rot. Bonds5

About 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78203221) has the molecular formula C24H27N6O4+ and a molecular weight of 463.52 g/mol. Its IUPAC name is 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78203221
Molecular FormulaC24H27N6O4+
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCN(C(=O)c4ccco4)CC3)=[N+]2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C24H27N6O4/c1-26-21-20(23(32)27(2)24(26)33)30(15-17-7-4-3-5-8-17)19(25-21)16-28-10-12-29(13-11-28)22(31)18-9-6-14-34-18/h3-9,14,20H,10-13,15-16H2,1-2H3/q+1
InChIKeyJDUICHHFYTVVKB-UHFFFAOYSA-N
XLogP0.95
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 78354017
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78437653
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78326825
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 78203276
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74730914
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
7-(3,3-dimethyl-2-oxobutyl)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73280945

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78203221) is 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN3CCN(C(=O)c4ccco4)CC3)=[N+]2Cc2ccccc2)N(C)C1=O.
What is the InChIKey of 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is JDUICHHFYTVVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N6O4/c1-26-21-20(23(32)27(2)24(26)33)30(15-17-7-4-3-5-8-17)19(25-21)16-28-10-12-29(13-11-28)22(31)18-9-6-14-34-18/h3-9,14,20H,10-13,15-16H2,1-2H3/q+1.
What are the key properties of 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 463.52 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78203221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).