[2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate

C23H29N5O6 — CID 42974382

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCC(C)C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H29N5O6/c1-16(2)11-24-18(29)14-34-19(30)13-28-22(31)20-21(25-15-26(20)9-10-33-3)27(23(28)32)12-17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,24,29)
InChIKeyONQKMYPZKZTCFI-UHFFFAOYSA-N
MW471.51 g/mol
LogP0.37
Rot. Bonds11

About [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate

[2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate (PubChem CID 42974382) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
PubChem CID42974382
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCC(C)C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H29N5O6/c1-16(2)11-24-18(29)14-34-19(30)13-28-22(31)20-21(25-15-26(20)9-10-33-3)27(23(28)32)12-17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,24,29)
InChIKeyONQKMYPZKZTCFI-UHFFFAOYSA-N
XLogP0.37
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate with MolForge

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Related Compounds

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide
CID 24629009
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
CID 55510124
(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
CID 3451694
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4014759
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792
2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide
CID 55486309
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3577760
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate (CID 42974382) is [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate is COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCC(C)C)c(=O)n2Cc1ccccc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
The InChIKey is ONQKMYPZKZTCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6/c1-16(2)11-24-18(29)14-34-19(30)13-28-22(31)20-21(25-15-26(20)9-10-33-3)27(23(28)32)12-17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,24,29).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate has a molecular weight of 471.51 g/mol, XLogP of 0.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate is sourced from PubChem (CID 42974382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).