8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione

C23H27N5O4 — CID 22226537

IUPAC8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCOc1cc2cncc(Cc3nc4c(c(=O)n(C)c(=O)n4CC(C)C)n3C)c2cc1OC
InChIInChI=1S/C23H27N5O4/c1-13(2)12-28-21-20(22(29)27(4)23(28)30)26(3)19(25-21)8-15-11-24-10-14-7-17(31-5)18(32-6)9-16(14)15/h7,9-11,13H,8,12H2,1-6H3
InChIKeyLUGIPRYODPEONB-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.25
Rot. Bonds6

About 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione

8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 22226537) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID22226537
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCOc1cc2cncc(Cc3nc4c(c(=O)n(C)c(=O)n4CC(C)C)n3C)c2cc1OC
InChIInChI=1S/C23H27N5O4/c1-13(2)12-28-21-20(22(29)27(4)23(28)30)26(3)19(25-21)8-15-11-24-10-14-7-17(31-5)18(32-6)9-16(14)15/h7,9-11,13H,8,12H2,1-6H3
InChIKeyLUGIPRYODPEONB-UHFFFAOYSA-N
XLogP2.25
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione (CID 22226537) is 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione is COc1cc2cncc(Cc3nc4c(c(=O)n(C)c(=O)n4CC(C)C)n3C)c2cc1OC.
What is the InChIKey of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is LUGIPRYODPEONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-13(2)12-28-21-20(22(29)27(4)23(28)30)26(3)19(25-21)8-15-11-24-10-14-7-17(31-5)18(32-6)9-16(14)15/h7,9-11,13H,8,12H2,1-6H3.
What are the key properties of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione?
8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 437.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 22226537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).