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

C22H31ClN6O3 — CID 118724634

IUPAC7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIInChI=1S/C22H30N6O3.ClH/c1-24-20-19(21(29)25(2)22(24)30)28(16-23-20)11-7-6-10-26-12-14-27(15-13-26)17-8-4-5-9-18(17)31-3;/h4-5,8-9,16H,6-7,10-15H2,1-3H3;1H
InChIKeyATMOXDFJUIWWDB-UHFFFAOYSA-N
MW462.98 g/mol
LogP1.47
Rot. Bonds7

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

7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 118724634) has the molecular formula C22H31ClN6O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID118724634
Molecular FormulaC22H31ClN6O3
Molecular Weight462.98 g/mol
Exact Mass462.21
IUPAC Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIInChI=1S/C22H30N6O3.ClH/c1-24-20-19(21(29)25(2)22(24)30)28(16-23-20)11-7-6-10-26-12-14-27(15-13-26)17-8-4-5-9-18(17)31-3;/h4-5,8-9,16H,6-7,10-15H2,1-3H3;1H
InChIKeyATMOXDFJUIWWDB-UHFFFAOYSA-N
XLogP1.47
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 51.47
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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 118724634) is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is COc1ccccc1N1CCN(CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl.
What is the InChIKey of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is ATMOXDFJUIWWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3.ClH/c1-24-20-19(21(29)25(2)22(24)30)28(16-23-20)11-7-6-10-26-12-14-27(15-13-26)17-8-4-5-9-18(17)31-3;/h4-5,8-9,16H,6-7,10-15H2,1-3H3;1H.
What are the key properties of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 462.98 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 118724634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).