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

C23H29N6O3+ — CID 75118096

IUPAC1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(CN2C(=O)C3C(=NC(n4nc(C)c(C)c4C)=[N+]3C(C)C)N(C)C2=O)cc1
InChIInChI=1S/C23H29N6O3/c1-13(2)28-19-20(24-22(28)29-16(5)14(3)15(4)25-29)26(6)23(31)27(21(19)30)12-17-8-10-18(32-7)11-9-17/h8-11,13,19H,12H2,1-7H3/q+1
InChIKeyJXWDBKFBXJKWKJ-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.32
Rot. Bonds4

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

1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 75118096) has the molecular formula C23H29N6O3+ and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
PubChem CID75118096
Molecular FormulaC23H29N6O3+
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(CN2C(=O)C3C(=NC(n4nc(C)c(C)c4C)=[N+]3C(C)C)N(C)C2=O)cc1
InChIInChI=1S/C23H29N6O3/c1-13(2)28-19-20(24-22(28)29-16(5)14(3)15(4)25-29)26(6)23(31)27(21(19)30)12-17-8-10-18(32-7)11-9-17/h8-11,13,19H,12H2,1-7H3/q+1
InChIKeyJXWDBKFBXJKWKJ-UHFFFAOYSA-N
XLogP2.32
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.32
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

3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338249
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(4-methoxyphenyl)methyl]-3-methyl-5H-purin-7-ium-2,6-dione
CID 74773854
methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
CID 73338231
3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338279
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-5H-purin-7-ium-2,6-dione
CID 73338141
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74806753
benzyl 2-[3-methyl-2,6-dioxo-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
CID 74532372
7-benzyl-3,9-dimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280144
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338266

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (CID 75118096) is 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is COc1ccc(CN2C(=O)C3C(=NC(n4nc(C)c(C)c4C)=[N+]3C(C)C)N(C)C2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is JXWDBKFBXJKWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N6O3/c1-13(2)28-19-20(24-22(28)29-16(5)14(3)15(4)25-29)26(6)23(31)27(21(19)30)12-17-8-10-18(32-7)11-9-17/h8-11,13,19H,12H2,1-7H3/q+1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 437.52 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75118096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).