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

C22H25Cl2N5O4 — CID 22226509

IUPAC8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride
SMILESCOc1cc2cncc(C(Cl)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC.Cl
InChIInChI=1S/C22H24ClN5O4.ClH/c1-11(2)10-28-20-18(21(29)27(3)22(28)30)25-19(26-20)17(23)14-9-24-8-12-6-15(31-4)16(32-5)7-13(12)14;/h6-9,11,17H,10H2,1-5H3,(H,25,26);1H
InChIKeyXYBABWDFROAVQQ-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.39
Rot. Bonds6

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

8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride (PubChem CID 22226509) has the molecular formula C22H25Cl2N5O4 and a molecular weight of 494.38 g/mol. Its IUPAC name is 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride
PubChem CID22226509
Molecular FormulaC22H25Cl2N5O4
Molecular Weight494.38 g/mol
Exact Mass493.13
IUPAC Name8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride
SMILESCOc1cc2cncc(C(Cl)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC.Cl
InChIInChI=1S/C22H24ClN5O4.ClH/c1-11(2)10-28-20-18(21(29)27(3)22(28)30)25-19(26-20)17(23)14-9-24-8-12-6-15(31-4)16(32-5)7-13(12)14;/h6-9,11,17H,10H2,1-5H3,(H,25,26);1H
InChIKeyXYBABWDFROAVQQ-UHFFFAOYSA-N
XLogP3.39
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride?
The IUPAC name of 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride (CID 22226509) is 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride.
What is the SMILES notation for 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride?
The canonical SMILES for 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride is COc1cc2cncc(C(Cl)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC.Cl.
What is the InChIKey of 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride?
The InChIKey is XYBABWDFROAVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4.ClH/c1-11(2)10-28-20-18(21(29)27(3)22(28)30)25-19(26-20)17(23)14-9-24-8-12-6-15(31-4)16(32-5)7-13(12)14;/h6-9,11,17H,10H2,1-5H3,(H,25,26);1H.
What are the key properties of 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride?
8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride has a molecular weight of 494.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[chloro-(6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;hydrochloride is sourced from PubChem (CID 22226509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).