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

C21H27N5O2 — CID 118724647

IUPAC7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCCCN2CCc3ccccc3C2)n(C)c1=O
InChIInChI=1S/C21H27N5O2/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
InChIKeySKKMVRIQAYWJLF-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.66
Rot. Bonds6

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

7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 118724647) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione
PubChem CID118724647
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCCCN2CCc3ccccc3C2)n(C)c1=O
InChIInChI=1S/C21H27N5O2/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
InChIKeySKKMVRIQAYWJLF-UHFFFAOYSA-N
XLogP1.66
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724646
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
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
7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724631
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
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
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
CID 56809659

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?
The IUPAC name of 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione (CID 118724647) is 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione is 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?
The InChIKey is SKKMVRIQAYWJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/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.
What are the key properties of 7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione?
7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 381.48 g/mol, XLogP of 1.66, 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 is sourced from PubChem (CID 118724647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).