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

C21H29ClN6O3 — CID 118724631

IUPAC7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIInChI=1S/C21H28N6O3.ClH/c1-23-19-18(20(28)24(2)21(23)29)27(15-22-19)10-6-9-25-11-13-26(14-12-25)16-7-4-5-8-17(16)30-3;/h4-5,7-8,15H,6,9-14H2,1-3H3;1H
InChIKeyXXLGFBATEKMROI-UHFFFAOYSA-N
MW448.96 g/mol
LogP1.08
Rot. Bonds6

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

7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 118724631) has the molecular formula C21H29ClN6O3 and a molecular weight of 448.96 g/mol. Its IUPAC name is 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID118724631
Molecular FormulaC21H29ClN6O3
Molecular Weight448.96 g/mol
Exact Mass448.20
IUPAC Name7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl
InChIInChI=1S/C21H28N6O3.ClH/c1-23-19-18(20(28)24(2)21(23)29)27(15-22-19)10-6-9-25-11-13-26(14-12-25)16-7-4-5-8-17(16)30-3;/h4-5,7-8,15H,6,9-14H2,1-3H3;1H
InChIKeyXXLGFBATEKMROI-UHFFFAOYSA-N
XLogP1.08
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
CID 1034600
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44513277
7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione
CID 70525913
7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724646
6-benzyl-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 54439021
7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione
CID 118724647
1-(2-methoxyphenyl)-4-[4-(2-methylimidazol-1-yl)butyl]piperazine
CID 172860872
2-ethyl-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]phthalazine-1,4-dione
CID 110184124
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 118724631) is 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is COc1ccccc1N1CCN(CCCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.Cl.
What is the InChIKey of 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is XXLGFBATEKMROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3.ClH/c1-23-19-18(20(28)24(2)21(23)29)27(15-22-19)10-6-9-25-11-13-26(14-12-25)16-7-4-5-8-17(16)30-3;/h4-5,7-8,15H,6,9-14H2,1-3H3;1H.
What are the key properties of 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 448.96 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 118724631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).