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

C24H27N6O4+ — CID 74532372

IUPACbenzyl 2-[3-methyl-2,6-dioxo-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
SMILESC=CC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(=O)OCc1ccccc1)C(=O)N2C
InChIInChI=1S/C24H27N6O4/c1-6-12-28-20-21(25-23(28)30-17(4)15(2)16(3)26-30)27(5)24(33)29(22(20)32)13-19(31)34-14-18-10-8-7-9-11-18/h6-11,20H,1,12-14H2,2-5H3/q+1
InChIKeyXZOKWKANOVCKPK-UHFFFAOYSA-N
MW463.52 g/mol
LogP1.63
Rot. Bonds6

About 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

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 (PubChem CID 74532372) has the molecular formula C24H27N6O4+ and a molecular weight of 463.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 2-[3-methyl-2,6-dioxo-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
PubChem CID74532372
Molecular FormulaC24H27N6O4+
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Namebenzyl 2-[3-methyl-2,6-dioxo-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
SMILESC=CC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(=O)OCc1ccccc1)C(=O)N2C
InChIInChI=1S/C24H27N6O4/c1-6-12-28-20-21(25-23(28)30-17(4)15(2)16(3)26-30)27(5)24(33)29(22(20)32)13-19(31)34-14-18-10-8-7-9-11-18/h6-11,20H,1,12-14H2,2-5H3/q+1
InChIKeyXZOKWKANOVCKPK-UHFFFAOYSA-N
XLogP1.63
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-methyl-1-(2-methylprop-2-enyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338283
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-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
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-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73338079
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
3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338249
benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
CID 73284350
benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73283779
benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
CID 73283172
1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 167997561
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[N+]1=C(n2nc(C)c(C)c2C)N=C2C1C(=O)N(CC(=O)OCc1ccccc1)C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is XZOKWKANOVCKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N6O4/c1-6-12-28-20-21(25-23(28)30-17(4)15(2)16(3)26-30)27(5)24(33)29(22(20)32)13-19(31)34-14-18-10-8-7-9-11-18/h6-11,20H,1,12-14H2,2-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 463.52 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74532372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).