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

C22H23N5O4 — CID 22226562

IUPAC8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione
SMILESC=C(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4cc(OC)c(OC)cc34)nc21
InChIInChI=1S/C22H23N5O4/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/h6,8-10H,1,7,11H2,2-5H3,(H,24,25)
InChIKeyHVPJCIFHYOENKQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.16
Rot. Bonds6

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

8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione (PubChem CID 22226562) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione
PubChem CID22226562
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione
SMILESC=C(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4cc(OC)c(OC)cc34)nc21
InChIInChI=1S/C22H23N5O4/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/h6,8-10H,1,7,11H2,2-5H3,(H,24,25)
InChIKeyHVPJCIFHYOENKQ-UHFFFAOYSA-N
XLogP2.16
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

SIS3 free base
CID 10138988
Sis3
CID 16079005
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-(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

Frequently Asked Questions

What is the IUPAC name of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione?
The IUPAC name of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione (CID 22226562) is 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione is C=C(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4cc(OC)c(OC)cc34)nc21.
What is the InChIKey of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione?
The InChIKey is HVPJCIFHYOENKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/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/h6,8-10H,1,7,11H2,2-5H3,(H,24,25).
What are the key properties of 8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione?
8-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylprop-2-enyl)-7H-purine-2,6-dione has a molecular weight of 421.46 g/mol, XLogP of 2.16, 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-methylprop-2-enyl)-7H-purine-2,6-dione is sourced from PubChem (CID 22226562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).