8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione

C21H24N5O5+ — CID 118986898

IUPAC8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1cc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H24N5O5/c1-24-19-17(20(28)25(2)21(24)29)22-18(23-19)13-7-8-14(15(11-13)30-3)31-12-16(27)26-9-5-4-6-10-26/h7-8,11H,4-6,9-10,12H2,1-3H3/q+1
InChIKeyGFQSPZPPYIFWEF-UHFFFAOYSA-N
MW426.45 g/mol
LogP0.92
Rot. Bonds5

About 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione

8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 118986898) has the molecular formula C21H24N5O5+ and a molecular weight of 426.45 g/mol. Its IUPAC name is 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID118986898
Molecular FormulaC21H24N5O5+
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1cc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H24N5O5/c1-24-19-17(20(28)25(2)21(24)29)22-18(23-19)13-7-8-14(15(11-13)30-3)31-12-16(27)26-9-5-4-6-10-26/h7-8,11H,4-6,9-10,12H2,1-3H3/q+1
InChIKeyGFQSPZPPYIFWEF-UHFFFAOYSA-N
XLogP0.92
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 118986898) is 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione is COc1cc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is GFQSPZPPYIFWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N5O5/c1-24-19-17(20(28)25(2)21(24)29)22-18(23-19)13-7-8-14(15(11-13)30-3)31-12-16(27)26-9-5-4-6-10-26/h7-8,11H,4-6,9-10,12H2,1-3H3/q+1.
What are the key properties of 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 426.45 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 118986898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).