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

C20H22N5O5+ — CID 118986906

IUPAC8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCCC1
InChIInChI=1S/C20H22N5O5/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)12-6-7-13(29-3)14(10-12)30-11-15(26)25-8-4-5-9-25/h6-7,10H,4-5,8-9,11H2,1-3H3/q+1
InChIKeyDTOXTQLCRRJPDZ-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.53
Rot. Bonds5

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

8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 118986906) has the molecular formula C20H22N5O5+ and a molecular weight of 412.43 g/mol. Its IUPAC name is 8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID118986906
Molecular FormulaC20H22N5O5+
Molecular Weight412.43 g/mol
Exact Mass412.16
IUPAC Name8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCCC1
InChIInChI=1S/C20H22N5O5/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)12-6-7-13(29-3)14(10-12)30-11-15(26)25-8-4-5-9-25/h6-7,10H,4-5,8-9,11H2,1-3H3/q+1
InChIKeyDTOXTQLCRRJPDZ-UHFFFAOYSA-N
XLogP0.53
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.53
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-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 118986906) is 8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)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)N1CCCC1.
What is the InChIKey of 8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is DTOXTQLCRRJPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O5/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)12-6-7-13(29-3)14(10-12)30-11-15(26)25-8-4-5-9-25/h6-7,10H,4-5,8-9,11H2,1-3H3/q+1.
What are the key properties of 8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 412.43 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methoxy-3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 118986906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).