6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C17H22N5O2+ — CID 78411573

IUPAC6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC=CCN1C(=O)C2C(=Nc3n(C4CCCC4)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C17H22N5O2/c1-4-9-20-15(23)13-14(19(3)17(20)24)18-16-21(13)10-11(2)22(16)12-7-5-6-8-12/h4,10,12-13H,1,5-9H2,2-3H3/q+1
InChIKeyZTRCTMHHYHEXER-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.86
Rot. Bonds3

About 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78411573) has the molecular formula C17H22N5O2+ and a molecular weight of 328.40 g/mol. Its IUPAC name is 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78411573
Molecular FormulaC17H22N5O2+
Molecular Weight328.40 g/mol
Exact Mass328.18
IUPAC Name6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC=CCN1C(=O)C2C(=Nc3n(C4CCCC4)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C17H22N5O2/c1-4-9-20-15(23)13-14(19(3)17(20)24)18-16-21(13)10-11(2)22(16)12-7-5-6-8-12/h4,10,12-13H,1,5-9H2,2-3H3/q+1
InChIKeyZTRCTMHHYHEXER-UHFFFAOYSA-N
XLogP1.86
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione with MolForge

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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
6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411556
ethyl 3-(6-cyclohexyl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73284214
6-(3-methoxypropyl)-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328381
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521
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-butan-2-yl-2-[(E)-but-2-enyl]-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 167999325
6-cyclopentyl-4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508197
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242
6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369489
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78411573) is 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is C=CCN1C(=O)C2C(=Nc3n(C4CCCC4)c(C)c[n+]32)N(C)C1=O.
What is the InChIKey of 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is ZTRCTMHHYHEXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5O2/c1-4-9-20-15(23)13-14(19(3)17(20)24)18-16-21(13)10-11(2)22(16)12-7-5-6-8-12/h4,10,12-13H,1,5-9H2,2-3H3/q+1.
What are the key properties of 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 328.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78411573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).