N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide

C22H27N5O6 — CID 4846748

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2CC(C)C
InChIInChI=1S/C22H27N5O6/c1-14(2)11-26-20-19(25(13-23-20)6-7-31-3)21(29)27(22(26)30)12-18(28)24-15-4-5-16-17(10-15)33-9-8-32-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,28)
InChIKeyNRJNJKPUMPANTH-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.07
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide (PubChem CID 4846748) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide
PubChem CID4846748
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2CC(C)C
InChIInChI=1S/C22H27N5O6/c1-14(2)11-26-20-19(25(13-23-20)6-7-31-3)21(29)27(22(26)30)12-18(28)24-15-4-5-16-17(10-15)33-9-8-32-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,28)
InChIKeyNRJNJKPUMPANTH-UHFFFAOYSA-N
XLogP1.07
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16534981
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4040421
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-cyanophenyl)acetamide
CID 4839038
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 3432115
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 26643088
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 4001827
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3619143
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 714396
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-1-yl)acetamide
CID 95807337
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide (CID 4846748) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide is COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2CC(C)C.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide?
The InChIKey is NRJNJKPUMPANTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-14(2)11-26-20-19(25(13-23-20)6-7-31-3)21(29)27(22(26)30)12-18(28)24-15-4-5-16-17(10-15)33-9-8-32-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide has a molecular weight of 457.49 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide is sourced from PubChem (CID 4846748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).