6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

C22H25N5O5 — CID 71695885

IUPAC6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCC(C(=O)NC)O4)n2C)n(CC)c1=O
InChIInChI=1S/C22H25N5O5/c1-5-26-19-18(21(29)27(6-2)22(26)30)25(4)17(24-19)10-8-13-7-9-14-15(11-13)31-12-16(32-14)20(28)23-3/h7-11,16H,5-6,12H2,1-4H3,(H,23,28)/b10-8+
InChIKeyWJBFUDJXMPRBJX-CSKARUKUSA-N
MW439.47 g/mol
LogP0.99
Rot. Bonds5

About 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide (PubChem CID 71695885) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide.

Molecular Properties

Compound Name6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
PubChem CID71695885
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCC(C(=O)NC)O4)n2C)n(CC)c1=O
InChIInChI=1S/C22H25N5O5/c1-5-26-19-18(21(29)27(6-2)22(26)30)25(4)17(24-19)10-8-13-7-9-14-15(11-13)31-12-16(32-14)20(28)23-3/h7-11,16H,5-6,12H2,1-4H3,(H,23,28)/b10-8+
InChIKeyWJBFUDJXMPRBJX-CSKARUKUSA-N
XLogP0.99
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The IUPAC name of 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide (CID 71695885) is 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide.
What is the SMILES notation for 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The canonical SMILES for 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide is CCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCC(C(=O)NC)O4)n2C)n(CC)c1=O.
What is the InChIKey of 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
The InChIKey is WJBFUDJXMPRBJX-CSKARUKUSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-5-26-19-18(21(29)27(6-2)22(26)30)25(4)17(24-19)10-8-13-7-9-14-15(11-13)31-12-16(32-14)20(28)23-3/h7-11,16H,5-6,12H2,1-4H3,(H,23,28)/b10-8+.
What are the key properties of 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide?
6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide is sourced from PubChem (CID 71695885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).