7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione

C20H26N5O3+ — CID 7008540

IUPAC7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C[NH+]3CCc4ccccc4C3)n2CCCO)n(C)c1=O
InChIInChI=1S/C20H25N5O3/c1-22-18-17(19(27)23(2)20(22)28)25(9-5-11-26)16(21-18)13-24-10-8-14-6-3-4-7-15(14)12-24/h3-4,6-7,26H,5,8-13H2,1-2H3/p+1
InChIKeyQLLRSVYNIPSFER-UHFFFAOYSA-O
MW384.46 g/mol
LogP-1.04
Rot. Bonds5

About 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione

7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione (PubChem CID 7008540) has the molecular formula C20H26N5O3+ and a molecular weight of 384.46 g/mol. Its IUPAC name is 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione
PubChem CID7008540
Molecular FormulaC20H26N5O3+
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C[NH+]3CCc4ccccc4C3)n2CCCO)n(C)c1=O
InChIInChI=1S/C20H25N5O3/c1-22-18-17(19(27)23(2)20(22)28)25(9-5-11-26)16(21-18)13-24-10-8-14-6-3-4-7-15(14)12-24/h3-4,6-7,26H,5,8-13H2,1-2H3/p+1
InChIKeyQLLRSVYNIPSFER-UHFFFAOYSA-O
XLogP-1.04
TPSA86.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 7011947
1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)-8-(morpholin-4-ium-4-ylmethyl)purine-2,6-dione
CID 7010809
7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7366490
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854
8-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 7008279
7-butyl-8-[[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7008506
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione
CID 7011665
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220599

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione (CID 7008540) is 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(C[NH+]3CCc4ccccc4C3)n2CCCO)n(C)c1=O.
What is the InChIKey of 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione?
The InChIKey is QLLRSVYNIPSFER-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O3/c1-22-18-17(19(27)23(2)20(22)28)25(9-5-11-26)16(21-18)13-24-10-8-14-6-3-4-7-15(14)12-24/h3-4,6-7,26H,5,8-13H2,1-2H3/p+1.
What are the key properties of 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione?
7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione has a molecular weight of 384.46 g/mol, XLogP of -1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxypropyl)-1,3-dimethyl-8-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 7008540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).