8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C21H28N5O3+ — CID 78341441

IUPAC8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(CN2CCc3ccccc3C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C21H28N5O3/c1-4-29-12-11-26-17(14-25-10-9-15-7-5-6-8-16(15)13-25)22-19-18(26)20(27)24(3)21(28)23(19)2/h5-8,18H,4,9-14H2,1-3H3/q+1
InChIKeyLYXGSKCWDGPEJQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.80
Rot. Bonds6

About 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78341441) has the molecular formula C21H28N5O3+ and a molecular weight of 398.49 g/mol. Its IUPAC name is 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78341441
Molecular FormulaC21H28N5O3+
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(CN2CCc3ccccc3C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C21H28N5O3/c1-4-29-12-11-26-17(14-25-10-9-15-7-5-6-8-16(15)13-25)22-19-18(26)20(27)24(3)21(28)23(19)2/h5-8,18H,4,9-14H2,1-3H3/q+1
InChIKeyLYXGSKCWDGPEJQ-UHFFFAOYSA-N
XLogP0.80
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78296192
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78295938
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 78203276
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738460
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74690314
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 74730914

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78341441) is 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCOCC[N+]1=C(CN2CCc3ccccc3C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LYXGSKCWDGPEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N5O3/c1-4-29-12-11-26-17(14-25-10-9-15-7-5-6-8-16(15)13-25)22-19-18(26)20(27)24(3)21(28)23(19)2/h5-8,18H,4,9-14H2,1-3H3/q+1.
What are the key properties of 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 398.49 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78341441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).