8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride

C26H34ClN5O4 — CID 66962908

IUPAC8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
SMILESCC(C)=CCn1c(OC2CCCCC2CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.Cl
InChIInChI=1S/C26H33N5O4.ClH/c1-17(2)13-14-30-22-23(28-25(30)35-21-12-8-7-11-19(21)15-27)29(3)26(34)31(24(22)33)16-20(32)18-9-5-4-6-10-18;/h4-6,9-10,13,19,21H,7-8,11-12,14-16,27H2,1-3H3;1H
InChIKeyXNRGYLXBBGIAIB-UHFFFAOYSA-N
MW516.04 g/mol
LogP3.06
Rot. Bonds8

About 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride

8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride (PubChem CID 66962908) has the molecular formula C26H34ClN5O4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
PubChem CID66962908
Molecular FormulaC26H34ClN5O4
Molecular Weight516.04 g/mol
Exact Mass515.23
IUPAC Name8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
SMILESCC(C)=CCn1c(OC2CCCCC2CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.Cl
InChIInChI=1S/C26H33N5O4.ClH/c1-17(2)13-14-30-22-23(28-25(30)35-21-12-8-7-11-19(21)15-27)29(3)26(34)31(24(22)33)16-20(32)18-9-5-4-6-10-18;/h4-6,9-10,13,19,21H,7-8,11-12,14-16,27H2,1-3H3;1H
InChIKeyXNRGYLXBBGIAIB-UHFFFAOYSA-N
XLogP3.06
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

8-[[(1S,2R)-2-aminocyclohexyl]methoxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11533082
8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11685887
8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 73350649
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66953730
8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953431
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953432
8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69302777
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379
8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66753452
3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride
CID 66754298
6-cyclohexyl-4,7-dimethyl-2-phenacylpurino[7,8-a]imidazole-1,3-dione
CID 6492610

Frequently Asked Questions

What is the IUPAC name of 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride?
The IUPAC name of 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride (CID 66962908) is 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride is CC(C)=CCn1c(OC2CCCCC2CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.Cl.
What is the InChIKey of 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride?
The InChIKey is XNRGYLXBBGIAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4.ClH/c1-17(2)13-14-30-22-23(28-25(30)35-21-12-8-7-11-19(21)15-27)29(3)26(34)31(24(22)33)16-20(32)18-9-5-4-6-10-18;/h4-6,9-10,13,19,21H,7-8,11-12,14-16,27H2,1-3H3;1H.
What are the key properties of 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride?
8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride has a molecular weight of 516.04 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 66962908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).