(3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

C16H22N4O4 — CID 78770611

IUPAC(3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCC1CCCC(OC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1
InChIInChI=1S/C16H22N4O4/c1-10-5-4-6-11(7-10)24-12(21)8-20-15(22)13-14(17-9-18(13)2)19(3)16(20)23/h9-11H,4-8H2,1-3H3
InChIKeyIEZVRMMXGPMXDC-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.56
Rot. Bonds3

About (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

(3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (PubChem CID 78770611) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
PubChem CID78770611
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCC1CCCC(OC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1
InChIInChI=1S/C16H22N4O4/c1-10-5-4-6-11(7-10)24-12(21)8-20-15(22)13-14(17-9-18(13)2)19(3)16(20)23/h9-11H,4-8H2,1-3H3
InChIKeyIEZVRMMXGPMXDC-UHFFFAOYSA-N
XLogP0.56
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 31733548
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
[(1R,3R)-3-methylcyclohexyl] 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747461
3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 155552199
[(1S,3S)-3-methylcyclohexyl] 2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747432
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119550050
methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate
CID 130301264
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 112836367
3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
CID 56797112

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The IUPAC name of (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (CID 78770611) is (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.
What is the SMILES notation for (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The canonical SMILES for (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is CC1CCCC(OC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The InChIKey is IEZVRMMXGPMXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-10-5-4-6-11(7-10)24-12(21)8-20-15(22)13-14(17-9-18(13)2)19(3)16(20)23/h9-11H,4-8H2,1-3H3.
What are the key properties of (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
(3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate has a molecular weight of 334.38 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is sourced from PubChem (CID 78770611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).