7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C23H33ClN6O3 — CID 118724640

IUPAC7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIInChI=1S/C23H32N6O3.ClH/c1-25-21-20(22(30)26(2)23(25)31)29(17-24-21)12-8-4-7-11-27-13-15-28(16-14-27)18-9-5-6-10-19(18)32-3;/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3;1H
InChIKeyYMJMBHOKHYLUDZ-UHFFFAOYSA-N
MW477.01 g/mol
LogP1.86
Rot. Bonds8

About 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 118724640) has the molecular formula C23H33ClN6O3 and a molecular weight of 477.01 g/mol. Its IUPAC name is 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID118724640
Molecular FormulaC23H33ClN6O3
Molecular Weight477.01 g/mol
Exact Mass476.23
IUPAC Name7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIInChI=1S/C23H32N6O3.ClH/c1-25-21-20(22(30)26(2)23(25)31)29(17-24-21)12-8-4-7-11-27-13-15-28(16-14-27)18-9-5-6-10-19(18)32-3;/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3;1H
InChIKeyYMJMBHOKHYLUDZ-UHFFFAOYSA-N
XLogP1.86
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 118724640) is 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is COc1ccccc1N1CCN(CCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl.
What is the InChIKey of 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is YMJMBHOKHYLUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3.ClH/c1-25-21-20(22(30)26(2)23(25)31)29(17-24-21)12-8-4-7-11-27-13-15-28(16-14-27)18-9-5-6-10-19(18)32-3;/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3;1H.
What are the key properties of 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 477.01 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 118724640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).