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

C23H27N5O4 — CID 22226563

IUPAC8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCOc1cc2cncc(C(C)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC
InChIInChI=1S/C23H27N5O4/c1-12(2)11-28-21-19(22(29)27(4)23(28)30)25-20(26-21)13(3)16-10-24-9-14-7-17(31-5)18(32-6)8-15(14)16/h7-10,12-13H,11H2,1-6H3,(H,25,26)
InChIKeyJCTTXTFNXRWTHE-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.80
Rot. Bonds6

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

8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 22226563) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID22226563
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCOc1cc2cncc(C(C)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC
InChIInChI=1S/C23H27N5O4/c1-12(2)11-28-21-19(22(29)27(4)23(28)30)25-20(26-21)13(3)16-10-24-9-14-7-17(31-5)18(32-6)8-15(14)16/h7-10,12-13H,11H2,1-6H3,(H,25,26)
InChIKeyJCTTXTFNXRWTHE-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-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
8-(6,7-Dimethoxy-isoquinolin-4-ylmethyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione
CID 10113055
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
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-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 22226563) is 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is COc1cc2cncc(C(C)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC.
What is the InChIKey of 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is JCTTXTFNXRWTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-12(2)11-28-21-19(22(29)27(4)23(28)30)25-20(26-21)13(3)16-10-24-9-14-7-17(31-5)18(32-6)8-15(14)16/h7-10,12-13H,11H2,1-6H3,(H,25,26).
What are the key properties of 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 437.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(6,7-dimethoxyisoquinolin-4-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 22226563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).