6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione

C22H28N7O4+ — CID 156677261

IUPAC6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCc1c(C)[n+](CCN2CCN(C(=O)c3ccco3)CC2)c2[nH]c3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C22H27N7O4/c1-14-15(2)29-17-18(24(3)22(32)25(4)20(17)31)23-21(29)28(14)12-9-26-7-10-27(11-8-26)19(30)16-6-5-13-33-16/h5-6,13H,7-12H2,1-4H3/p+1
InChIKeyIPLIFRDWZSFUGS-UHFFFAOYSA-O
MW454.51 g/mol
LogP-0.23
Rot. Bonds4

About 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione

6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 156677261) has the molecular formula C22H28N7O4+ and a molecular weight of 454.51 g/mol. Its IUPAC name is 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID156677261
Molecular FormulaC22H28N7O4+
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCc1c(C)[n+](CCN2CCN(C(=O)c3ccco3)CC2)c2[nH]c3c(c(=O)n(C)c(=O)n3C)n12
InChIInChI=1S/C22H27N7O4/c1-14-15(2)29-17-18(24(3)22(32)25(4)20(17)31)23-21(29)28(14)12-9-26-7-10-27(11-8-26)19(30)16-6-5-13-33-16/h5-6,13H,7-12H2,1-4H3/p+1
InChIKeyIPLIFRDWZSFUGS-UHFFFAOYSA-O
XLogP-0.23
TPSA104.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3070238
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 86799659
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 118793944
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3337960
3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
CID 162657390
3-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 137341082
4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,3-dimethyl-1,2-oxazol-5-one
CID 110681004
1-[4-(2-aminoethyl)piperazin-1-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 108518065

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 156677261) is 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1c(C)[n+](CCN2CCN(C(=O)c3ccco3)CC2)c2[nH]c3c(c(=O)n(C)c(=O)n3C)n12.
What is the InChIKey of 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is IPLIFRDWZSFUGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N7O4/c1-14-15(2)29-17-18(24(3)22(32)25(4)20(17)31)23-21(29)28(14)12-9-26-7-10-27(11-8-26)19(30)16-6-5-13-33-16/h5-6,13H,7-12H2,1-4H3/p+1.
What are the key properties of 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione?
6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 454.51 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-2,4,7,8-tetramethyl-5H-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 156677261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).