6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione

C23H31N6O3+ — CID 74732625

IUPAC6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCOc1ccc(N2CC[N+]3=C2N=C2C3C(=O)N(CCN3CCCCC3)C(=O)N2C)cc1
InChIInChI=1S/C23H31N6O3/c1-3-32-18-9-7-17(8-10-18)27-15-16-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)14-13-26-11-5-4-6-12-26/h7-10,19H,3-6,11-16H2,1-2H3/q+1
InChIKeyAFRMHHWOHBYJDK-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.43
Rot. Bonds6

About 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione

6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 74732625) has the molecular formula C23H31N6O3+ and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID74732625
Molecular FormulaC23H31N6O3+
Molecular Weight439.54 g/mol
Exact Mass439.25
IUPAC Name6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCOc1ccc(N2CC[N+]3=C2N=C2C3C(=O)N(CCN3CCCCC3)C(=O)N2C)cc1
InChIInChI=1S/C23H31N6O3/c1-3-32-18-9-7-17(8-10-18)27-15-16-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)14-13-26-11-5-4-6-12-26/h7-10,19H,3-6,11-16H2,1-2H3/q+1
InChIKeyAFRMHHWOHBYJDK-UHFFFAOYSA-N
XLogP1.43
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.43
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-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78372339
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
9-(4-ethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999245
2,4-dimethyl-6-(4-prop-2-enoxyphenyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74523298
2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74824951
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999294
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 74732625) is 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione is CCOc1ccc(N2CC[N+]3=C2N=C2C3C(=O)N(CCN3CCCCC3)C(=O)N2C)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is AFRMHHWOHBYJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N6O3/c1-3-32-18-9-7-17(8-10-18)27-15-16-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)14-13-26-11-5-4-6-12-26/h7-10,19H,3-6,11-16H2,1-2H3/q+1.
What are the key properties of 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 439.54 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 74732625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).