3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione

C26H26N6O4 — CID 4844287

IUPAC3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3NC(=O)C1(C)C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H26N6O4/c1-4-29-16-27-22-21(29)23(34)31(25(36)30(22)14-17-10-6-5-7-11-17)15-20(33)32-19-13-9-8-12-18(19)28-24(35)26(32,2)3/h5-13,16H,4,14-15H2,1-3H3,(H,28,35)
InChIKeySICWZYDDBJSNQN-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.19
Rot. Bonds5

About 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione

3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione (PubChem CID 4844287) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
PubChem CID4844287
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3NC(=O)C1(C)C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H26N6O4/c1-4-29-16-27-22-21(29)23(34)31(25(36)30(22)14-17-10-6-5-7-11-17)15-20(33)32-19-13-9-8-12-18(19)28-24(35)26(32,2)3/h5-13,16H,4,14-15H2,1-3H3,(H,28,35)
InChIKeySICWZYDDBJSNQN-UHFFFAOYSA-N
XLogP2.19
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione with MolForge

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Related Compounds

3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 41037751
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione
CID 17431021
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 17488982
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 25324911
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione (CID 4844287) is 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione is CCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3NC(=O)C1(C)C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione?
The InChIKey is SICWZYDDBJSNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-4-29-16-27-22-21(29)23(34)31(25(36)30(22)14-17-10-6-5-7-11-17)15-20(33)32-19-13-9-8-12-18(19)28-24(35)26(32,2)3/h5-13,16H,4,14-15H2,1-3H3,(H,28,35).
What are the key properties of 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione?
3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione has a molecular weight of 486.53 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 4844287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).