7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C21H28ClN5O2 — CID 118724646

IUPAC7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCCN2CCc3ccccc3C2)n(C)c1=O
InChIInChI=1S/C21H27N5O2.ClH/c1-23-19-18(20(27)24(2)21(23)28)26(15-22-19)12-7-3-6-11-25-13-10-16-8-4-5-9-17(16)14-25;/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3;1H
InChIKeyPHWRDQGHKXBPLO-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.08
Rot. Bonds6

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

7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 118724646) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID118724646
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCCCCN2CCc3ccccc3C2)n(C)c1=O
InChIInChI=1S/C21H27N5O2.ClH/c1-23-19-18(20(27)24(2)21(23)28)26(15-22-19)12-7-3-6-11-25-13-10-16-8-4-5-9-17(16)14-25;/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3;1H
InChIKeyPHWRDQGHKXBPLO-UHFFFAOYSA-N
XLogP2.08
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione
CID 118724647
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724631
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione
CID 70525913
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione
CID 51318945
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638

Frequently Asked Questions

What is the IUPAC name of 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 118724646) is 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCCCCN2CCc3ccccc3C2)n(C)c1=O.
What is the InChIKey of 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is PHWRDQGHKXBPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.ClH/c1-23-19-18(20(27)24(2)21(23)28)26(15-22-19)12-7-3-6-11-25-13-10-16-8-4-5-9-17(16)14-25;/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3;1H.
What are the key properties of 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 118724646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).