N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C16H15N5O5 — CID 2955848

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCO3)n(C)c1=O
InChIInChI=1S/C16H15N5O5/c1-19-14-13(15(23)20(2)16(19)24)21(7-17-14)6-12(22)18-9-3-4-10-11(5-9)26-8-25-10/h3-5,7H,6,8H2,1-2H3,(H,18,22)
InChIKeyDIRBTUBCJXDOHR-UHFFFAOYSA-N
MW357.33 g/mol
LogP-0.20
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 2955848) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID2955848
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCO3)n(C)c1=O
InChIInChI=1S/C16H15N5O5/c1-19-14-13(15(23)20(2)16(19)24)21(7-17-14)6-12(22)18-9-3-4-10-11(5-9)26-8-25-10/h3-5,7H,6,8H2,1-2H3,(H,18,22)
InChIKeyDIRBTUBCJXDOHR-UHFFFAOYSA-N
XLogP-0.20
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 2955848) is N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OCO3)n(C)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is DIRBTUBCJXDOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5/c1-19-14-13(15(23)20(2)16(19)24)21(7-17-14)6-12(22)18-9-3-4-10-11(5-9)26-8-25-10/h3-5,7H,6,8H2,1-2H3,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 357.33 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 2955848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).