8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

C27H33N6O3+ — CID 74707990

IUPAC8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(N2CCN(CC3=[N+](Cc4ccccc4C)C4C(=O)N(C)C(=O)N(C)C4=N3)CC2)cc1
InChIInChI=1S/C27H33N6O3/c1-19-7-5-6-8-20(19)17-33-23(28-25-24(33)26(34)30(3)27(35)29(25)2)18-31-13-15-32(16-14-31)21-9-11-22(36-4)12-10-21/h5-12,24H,13-18H2,1-4H3/q+1
InChIKeyQMXNELRJRVUAEW-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.04
Rot. Bonds6

About 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 74707990) has the molecular formula C27H33N6O3+ and a molecular weight of 489.60 g/mol. Its IUPAC name is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID74707990
Molecular FormulaC27H33N6O3+
Molecular Weight489.60 g/mol
Exact Mass489.26
IUPAC Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(N2CCN(CC3=[N+](Cc4ccccc4C)C4C(=O)N(C)C(=O)N(C)C4=N3)CC2)cc1
InChIInChI=1S/C27H33N6O3/c1-19-7-5-6-8-20(19)17-33-23(28-25-24(33)26(34)30(3)27(35)29(25)2)18-31-13-15-32(16-14-31)21-9-11-22(36-4)12-10-21/h5-12,24H,13-18H2,1-4H3/q+1
InChIKeyQMXNELRJRVUAEW-UHFFFAOYSA-N
XLogP2.04
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738460
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
7-(2-methoxyethyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203388
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74730914
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282307
7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282319
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74579464
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 74707990) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is COc1ccc(N2CCN(CC3=[N+](Cc4ccccc4C)C4C(=O)N(C)C(=O)N(C)C4=N3)CC2)cc1.
What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is QMXNELRJRVUAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N6O3/c1-19-7-5-6-8-20(19)17-33-23(28-25-24(33)26(34)30(3)27(35)29(25)2)18-31-13-15-32(16-14-31)21-9-11-22(36-4)12-10-21/h5-12,24H,13-18H2,1-4H3/q+1.
What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 489.60 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74707990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).