N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide

C16H15N5O5 — CID 91947982

IUPACN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(=O)c2[nH]c(CNC(=O)c3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIInChI=1S/C16H15N5O5/c1-20-13-12(15(23)21(2)16(20)24)18-11(19-13)6-17-14(22)8-3-4-9-10(5-8)26-7-25-9/h3-5H,6-7H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyVPSDWIWGGAYFGF-UHFFFAOYSA-N
MW357.33 g/mol
LogP-0.38
Rot. Bonds3

About N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91947982) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID91947982
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC NameN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(=O)c2[nH]c(CNC(=O)c3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIInChI=1S/C16H15N5O5/c1-20-13-12(15(23)21(2)16(20)24)18-11(19-13)6-17-14(22)8-3-4-9-10(5-8)26-7-25-9/h3-5H,6-7H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyVPSDWIWGGAYFGF-UHFFFAOYSA-N
XLogP-0.38
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949751
3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
CID 91948014
8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948378
5-(4-chlorophenyl)-N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,2-oxazole-3-carboxamide
CID 91947883
N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 113081515
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 91947875
N-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)-1,3-benzodioxole-5-carboxamide
CID 16841033
N-[(1-methyltetrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110866965
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110324417
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110325301
N-[[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 135590069

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 91947982) is N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cn1c(=O)c2[nH]c(CNC(=O)c3ccc4c(c3)OCO4)nc2n(C)c1=O.
What is the InChIKey of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VPSDWIWGGAYFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5/c1-20-13-12(15(23)21(2)16(20)24)18-11(19-13)6-17-14(22)8-3-4-9-10(5-8)26-7-25-9/h3-5H,6-7H2,1-2H3,(H,17,22)(H,18,19).
What are the key properties of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 357.33 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91947982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).