6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C22H33N6O3+ — CID 78369489

IUPAC6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c(C)[n+]2c(n1C1CCCCC1)N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C
InChIInChI=1S/C22H33N6O3/c1-15-16(2)28-18-19(23-21(28)27(15)17-7-5-4-6-8-17)24(3)22(30)26(20(18)29)10-9-25-11-13-31-14-12-25/h17-18H,4-14H2,1-3H3/q+1
InChIKeyBHOKFDCEUVMLOG-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.71
Rot. Bonds4

About 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78369489) has the molecular formula C22H33N6O3+ and a molecular weight of 429.55 g/mol. Its IUPAC name is 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78369489
Molecular FormulaC22H33N6O3+
Molecular Weight429.55 g/mol
Exact Mass429.26
IUPAC Name6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c(C)[n+]2c(n1C1CCCCC1)N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C
InChIInChI=1S/C22H33N6O3/c1-15-16(2)28-18-19(23-21(28)27(15)17-7-5-4-6-8-17)24(3)22(30)26(20(18)29)10-9-25-11-13-31-14-12-25/h17-18H,4-14H2,1-3H3/q+1
InChIKeyBHOKFDCEUVMLOG-UHFFFAOYSA-N
XLogP1.71
TPSA74.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.71
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-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-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508197
6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411556
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-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328343
6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280915
6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73328407
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
3-methyl-1-(2-morpholin-4-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338290
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73327731
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-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411573

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78369489) is 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c(C)[n+]2c(n1C1CCCCC1)N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C.
What is the InChIKey of 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is BHOKFDCEUVMLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N6O3/c1-15-16(2)28-18-19(23-21(28)27(15)17-7-5-4-6-8-17)24(3)22(30)26(20(18)29)10-9-25-11-13-31-14-12-25/h17-18H,4-14H2,1-3H3/q+1.
What are the key properties of 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 429.55 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78369489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).