ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate

C20H28N5O4+ — CID 73284214

IUPACethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C2C(=Nc3n(C4CCCCC4)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C20H28N5O4/c1-4-29-15(26)10-11-23-18(27)16-17(22(3)20(23)28)21-19-24(16)12-13(2)25(19)14-8-6-5-7-9-14/h12,14,16H,4-11H2,1-3H3/q+1
InChIKeyIXDOLGQEFZGELA-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.02
Rot. Bonds5

About ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate

ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate (PubChem CID 73284214) has the molecular formula C20H28N5O4+ and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
PubChem CID73284214
Molecular FormulaC20H28N5O4+
Molecular Weight402.48 g/mol
Exact Mass402.21
IUPAC Nameethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C2C(=Nc3n(C4CCCCC4)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C20H28N5O4/c1-4-29-15(26)10-11-23-18(27)16-17(22(3)20(23)28)21-19-24(16)12-13(2)25(19)14-8-6-5-7-9-14/h12,14,16H,4-11H2,1-3H3/q+1
InChIKeyIXDOLGQEFZGELA-UHFFFAOYSA-N
XLogP2.02
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopentyl-4,7-dimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508191
ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73448608
6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411573
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
CID 73281605
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
CID 73328347
6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74476865
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
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-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The IUPAC name of ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate (CID 73284214) is ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The canonical SMILES for ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate is CCOC(=O)CCN1C(=O)C2C(=Nc3n(C4CCCCC4)c(C)c[n+]32)N(C)C1=O.
What is the InChIKey of ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
The InChIKey is IXDOLGQEFZGELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N5O4/c1-4-29-15(26)10-11-23-18(27)16-17(22(3)20(23)28)21-19-24(16)12-13(2)25(19)14-8-6-5-7-9-14/h12,14,16H,4-11H2,1-3H3/q+1.
What are the key properties of ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate?
ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate has a molecular weight of 402.48 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate is sourced from PubChem (CID 73284214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).