8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione

C21H25N6O5+ — CID 118986910

IUPAC8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H25N6O5/c1-24-7-9-27(10-8-24)16(28)12-32-15-11-13(5-6-14(15)31-4)18-22-17-19(23-18)25(2)21(30)26(3)20(17)29/h5-6,11H,7-10,12H2,1-4H3/q+1
InChIKeyBTLJVGWFAADEJV-UHFFFAOYSA-N
MW441.47 g/mol
LogP-0.32
Rot. Bonds5

About 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione

8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 118986910) has the molecular formula C21H25N6O5+ and a molecular weight of 441.47 g/mol. Its IUPAC name is 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID118986910
Molecular FormulaC21H25N6O5+
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC Name8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C21H25N6O5/c1-24-7-9-27(10-8-24)16(28)12-32-15-11-13(5-6-14(15)31-4)18-22-17-19(23-18)25(2)21(30)26(3)20(17)29/h5-6,11H,7-10,12H2,1-4H3/q+1
InChIKeyBTLJVGWFAADEJV-UHFFFAOYSA-N
XLogP-0.32
TPSA107.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 118986910) is 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione is COc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCN(C)CC1.
What is the InChIKey of 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is BTLJVGWFAADEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N6O5/c1-24-7-9-27(10-8-24)16(28)12-32-15-11-13(5-6-14(15)31-4)18-22-17-19(23-18)25(2)21(30)26(3)20(17)29/h5-6,11H,7-10,12H2,1-4H3/q+1.
What are the key properties of 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 441.47 g/mol, XLogP of -0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 118986910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).