8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

C23H27N5O4 — CID 10225063

IUPAC8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCOc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(C)c2cc1OC
InChIInChI=1S/C23H27N5O4/c1-12(2)11-28-21-20(22(29)27(4)23(28)30)25-19(26-21)7-14-10-24-13(3)15-8-17(31-5)18(32-6)9-16(14)15/h8-10,12H,7,11H2,1-6H3,(H,25,26)
InChIKeyOSJLVSRRJGXCFA-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.54
Rot. Bonds6

About 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 10225063) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID10225063
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCOc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(C)c2cc1OC
InChIInChI=1S/C23H27N5O4/c1-12(2)11-28-21-20(22(29)27(4)23(28)30)25-19(26-21)7-14-10-24-13(3)15-8-17(31-5)18(32-6)9-16(14)15/h8-10,12H,7,11H2,1-6H3,(H,25,26)
InChIKeyOSJLVSRRJGXCFA-UHFFFAOYSA-N
XLogP2.54
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 10225063) is 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is COc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(C)c2cc1OC.
What is the InChIKey of 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is OSJLVSRRJGXCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-12(2)11-28-21-20(22(29)27(4)23(28)30)25-19(26-21)7-14-10-24-13(3)15-8-17(31-5)18(32-6)9-16(14)15/h8-10,12H,7,11H2,1-6H3,(H,25,26).
What are the key properties of 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 437.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 10225063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).