methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate

C16H20N4O4 — CID 130301264

IUPACmethyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(Cn3c(=O)c4c(ncn4C)n(C)c3=O)(C1)C2C
InChIInChI=1S/C16H20N4O4/c1-9-15(5-16(9,6-15)13(22)24-4)7-20-12(21)10-11(17-8-18(10)2)19(3)14(20)23/h8-9H,5-7H2,1-4H3
InChIKeyLJVBDDRLAZEUTO-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.02
Rot. Bonds3

About methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 130301264) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate
PubChem CID130301264
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(Cn3c(=O)c4c(ncn4C)n(C)c3=O)(C1)C2C
InChIInChI=1S/C16H20N4O4/c1-9-15(5-16(9,6-15)13(22)24-4)7-20-12(21)10-11(17-8-18(10)2)19(3)14(20)23/h8-9H,5-7H2,1-4H3
InChIKeyLJVBDDRLAZEUTO-UHFFFAOYSA-N
XLogP0.02
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Related Compounds

3,7-dimethyl-1-[4-(3-methyl-3H-1,2,4-triazol-5-yl)butyl]purine-2,6-dione
CID 134536487
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
(3-methylcyclohexyl) 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 78770611
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
CID 129249436
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
N-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 99780315
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate (CID 130301264) is methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(Cn3c(=O)c4c(ncn4C)n(C)c3=O)(C1)C2C.
What is the InChIKey of methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is LJVBDDRLAZEUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-9-15(5-16(9,6-15)13(22)24-4)7-20-12(21)10-11(17-8-18(10)2)19(3)14(20)23/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-2-methylbicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 130301264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).