N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide

C18H19N5O5 — CID 91949751

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)c2[nH]c(CCC(=O)NCc3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIInChI=1S/C18H19N5O5/c1-22-16-15(17(25)23(2)18(22)26)20-13(21-16)5-6-14(24)19-8-10-3-4-11-12(7-10)28-9-27-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyDCUVJZTWJPQRGC-UHFFFAOYSA-N
MW385.38 g/mol
LogP-0.06
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide (PubChem CID 91949751) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
PubChem CID91949751
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)c2[nH]c(CCC(=O)NCc3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIInChI=1S/C18H19N5O5/c1-22-16-15(17(25)23(2)18(22)26)20-13(21-16)5-6-14(24)19-8-10-3-4-11-12(7-10)28-9-27-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyDCUVJZTWJPQRGC-UHFFFAOYSA-N
XLogP-0.06
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
CID 91948014
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91947982
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111882
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 5310185
N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961047
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 3541728
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 136665369
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(methoxymethyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 46354944
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91949696
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide (CID 91949751) is N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide is Cn1c(=O)c2[nH]c(CCC(=O)NCc3ccc4c(c3)OCO4)nc2n(C)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The InChIKey is DCUVJZTWJPQRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-22-16-15(17(25)23(2)18(22)26)20-13(21-16)5-6-14(24)19-8-10-3-4-11-12(7-10)28-9-27-11/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide has a molecular weight of 385.38 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide is sourced from PubChem (CID 91949751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).