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

C22H25N5O4 — CID 10113055

IUPAC8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCOc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC
InChIInChI=1S/C22H25N5O4/c1-12(2)11-27-20-19(21(28)26(3)22(27)29)24-18(25-20)7-14-10-23-9-13-6-16(30-4)17(31-5)8-15(13)14/h6,8-10,12H,7,11H2,1-5H3,(H,24,25)
InChIKeyYYABRKAKAPIQDP-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.24
Rot. Bonds6

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

8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 10113055) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID10113055
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCOc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC
InChIInChI=1S/C22H25N5O4/c1-12(2)11-27-20-19(21(28)26(3)22(27)29)24-18(25-20)7-14-10-23-9-13-6-16(30-4)17(31-5)8-15(13)14/h6,8-10,12H,7,11H2,1-5H3,(H,24,25)
InChIKeyYYABRKAKAPIQDP-UHFFFAOYSA-N
XLogP2.24
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione with MolForge

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Related Compounds

SIS3 free base
CID 10138988
8-(3,4-dimethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 936858
8-(3,4-Dimethoxybenzyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 252426
3-Isobutyl-8-(6-methoxy-isoquinolin-4-ylmethyl)-1-methyl-3,7-dihydro-purine-2,6-dione
CID 9821924
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-3-(3-hydroxy-2-methylpropyl)-1-methyl-1H-purine-2,6(3H,7H)-dione
CID 10181676
8-((6,7-dimethoxy-1-methylisoquinolin-4-yl)methyl)-3-isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione
CID 10225063
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-3-isobutyl-1,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 22226537
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-1-methyl-3-(2-methylallyl)-1H-purine-2,6(3H,7H)-dione
CID 22226562
8-(1-(6,7-dimethoxyisoquinolin-4-yl)ethyl)-3-isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione
CID 22226563
7-[(3-Methoxyphenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 3756386
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-1-methyl-3-neopentyl-1H-purine-2,6(3H,7H)-dione
CID 10113972

Frequently Asked Questions

What is the IUPAC name of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 10113055) is 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC.
What is the InChIKey of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is YYABRKAKAPIQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-12(2)11-27-20-19(21(28)26(3)22(27)29)24-18(25-20)7-14-10-23-9-13-6-16(30-4)17(31-5)8-15(13)14/h6,8-10,12H,7,11H2,1-5H3,(H,24,25).
What are the key properties of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 423.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 10113055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).