2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C24H31N5O3 — CID 124831280

IUPAC2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H31N5O3/c1-4-27-15-25-22-21(27)23(31)29(24(32)28(22)13-18-10-6-5-7-11-18)14-20(30)26-19-12-8-9-16(2)17(19)3/h5-7,10-11,15-17,19H,4,8-9,12-14H2,1-3H3,(H,26,30)/t16-,17+,19+/m0/s1
InChIKeyPEKYVRQFLPTKKN-YQVWRLOYSA-N
MW437.54 g/mol
LogP2.37
Rot. Bonds6

About 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 124831280) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID124831280
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H31N5O3/c1-4-27-15-25-22-21(27)23(31)29(24(32)28(22)13-18-10-6-5-7-11-18)14-20(30)26-19-12-8-9-16(2)17(19)3/h5-7,10-11,15-17,19H,4,8-9,12-14H2,1-3H3,(H,26,30)/t16-,17+,19+/m0/s1
InChIKeyPEKYVRQFLPTKKN-YQVWRLOYSA-N
XLogP2.37
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41013547
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 17394281
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 41023747
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
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (CID 124831280) is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is PEKYVRQFLPTKKN-YQVWRLOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-4-27-15-25-22-21(27)23(31)29(24(32)28(22)13-18-10-6-5-7-11-18)14-20(30)26-19-12-8-9-16(2)17(19)3/h5-7,10-11,15-17,19H,4,8-9,12-14H2,1-3H3,(H,26,30)/t16-,17+,19+/m0/s1.
What are the key properties of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 124831280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).