methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate

C19H26N5O4+ — CID 73328347

IUPACmethyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
SMILESCOC(=O)CN1C(=O)C2C(=Nc3n(C4CCCCC4)c(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C19H26N5O4/c1-11-12(2)24-15-16(20-18(24)23(11)13-8-6-5-7-9-13)21(3)19(27)22(17(15)26)10-14(25)28-4/h13,15H,5-10H2,1-4H3/q+1
InChIKeyVDGBBSIYFQFYAO-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.55
Rot. Bonds3

About methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate

methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate (PubChem CID 73328347) has the molecular formula C19H26N5O4+ and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
PubChem CID73328347
Molecular FormulaC19H26N5O4+
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Namemethyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
SMILESCOC(=O)CN1C(=O)C2C(=Nc3n(C4CCCCC4)c(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C19H26N5O4/c1-11-12(2)24-15-16(20-18(24)23(11)13-8-6-5-7-9-13)21(3)19(27)22(17(15)26)10-14(25)28-4/h13,15H,5-10H2,1-4H3/q+1
InChIKeyVDGBBSIYFQFYAO-UHFFFAOYSA-N
XLogP1.55
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate with MolForge

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Related Compounds

6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74476865
6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411556
6-cyclopentyl-4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508197
6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369489
methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
CID 78305489
ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73284214
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415211
2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
CID 73280361
methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
CID 73338231
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
6-butan-2-yl-2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280104

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate?
The IUPAC name of methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate (CID 73328347) is methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate?
The canonical SMILES for methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate is COC(=O)CN1C(=O)C2C(=Nc3n(C4CCCCC4)c(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate?
The InChIKey is VDGBBSIYFQFYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N5O4/c1-11-12(2)24-15-16(20-18(24)23(11)13-8-6-5-7-9-13)21(3)19(27)22(17(15)26)10-14(25)28-4/h13,15H,5-10H2,1-4H3/q+1.
What are the key properties of methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate?
methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate has a molecular weight of 388.45 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate is sourced from PubChem (CID 73328347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).