9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide

C23H21N5O5 — CID 53043709

IUPAC9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide
SMILESCCOc1ccccc1-c1nc(C(N)=O)c2c(n1)n(-c1ccc3c(c1)OCO3)c(=O)n2CC
InChIInChI=1S/C23H21N5O5/c1-3-27-19-18(20(24)29)25-21(14-7-5-6-8-15(14)31-4-2)26-22(19)28(23(27)30)13-9-10-16-17(11-13)33-12-32-16/h5-11H,3-4,12H2,1-2H3,(H2,24,29)
InChIKeyISTMPGHUAMBAJS-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.50
Rot. Bonds6

About 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide

9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide (PubChem CID 53043709) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide
PubChem CID53043709
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide
SMILESCCOc1ccccc1-c1nc(C(N)=O)c2c(n1)n(-c1ccc3c(c1)OCO3)c(=O)n2CC
InChIInChI=1S/C23H21N5O5/c1-3-27-19-18(20(24)29)25-21(14-7-5-6-8-15(14)31-4-2)26-22(19)28(23(27)30)13-9-10-16-17(11-13)33-12-32-16/h5-11H,3-4,12H2,1-2H3,(H2,24,29)
InChIKeyISTMPGHUAMBAJS-UHFFFAOYSA-N
XLogP2.50
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide (CID 53043709) is 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide is CCOc1ccccc1-c1nc(C(N)=O)c2c(n1)n(-c1ccc3c(c1)OCO3)c(=O)n2CC.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide?
The InChIKey is ISTMPGHUAMBAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-3-27-19-18(20(24)29)25-21(14-7-5-6-8-15(14)31-4-2)26-22(19)28(23(27)30)13-9-10-16-17(11-13)33-12-32-16/h5-11H,3-4,12H2,1-2H3,(H2,24,29).
What are the key properties of 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide?
9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53043709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).