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

C19H24N7O5+ — CID 78354017

IUPAC2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCN1C(=O)C2C(=NC(CN3CCN(C(=O)c4ccco4)CC3)=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C19H23N7O5/c1-22-16-15(18(29)23(2)19(22)30)26(10-13(20)27)14(21-16)11-24-5-7-25(8-6-24)17(28)12-4-3-9-31-12/h3-4,9,15H,5-8,10-11H2,1-2H3,(H-,20,27)/p+1
InChIKeyLFRROSZDHCDMNH-UHFFFAOYSA-O
MW430.45 g/mol
LogP-1.76
Rot. Bonds5

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

2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 78354017) has the molecular formula C19H24N7O5+ and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID78354017
Molecular FormulaC19H24N7O5+
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCN1C(=O)C2C(=NC(CN3CCN(C(=O)c4ccco4)CC3)=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C19H23N7O5/c1-22-16-15(18(29)23(2)19(22)30)26(10-13(20)27)14(21-16)11-24-5-7-25(8-6-24)17(28)12-4-3-9-31-12/h3-4,9,15H,5-8,10-11H2,1-2H3,(H-,20,27)/p+1
InChIKeyLFRROSZDHCDMNH-UHFFFAOYSA-O
XLogP-1.76
TPSA135.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203221
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
7-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78437653
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 78203276
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
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
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74730914
furan-2-yl-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582763
[4-(3-ethyl-3-methylpentyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 71096247
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 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) is 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is CN1C(=O)C2C(=NC(CN3CCN(C(=O)c4ccco4)CC3)=[N+]2CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is LFRROSZDHCDMNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N7O5/c1-22-16-15(18(29)23(2)19(22)30)26(10-13(20)27)14(21-16)11-24-5-7-25(8-6-24)17(28)12-4-3-9-31-12/h3-4,9,15H,5-8,10-11H2,1-2H3,(H-,20,27)/p+1.
What are the key properties of 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 430.45 g/mol, XLogP of -1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 78354017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).