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

C22H24ClN5O4 — CID 10226332

IUPAC8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCOc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(Cl)c2cc1OC
InChIInChI=1S/C22H24ClN5O4/c1-11(2)10-28-20-18(21(29)27(3)22(28)30)25-17(26-20)6-12-9-24-19(23)14-8-16(32-5)15(31-4)7-13(12)14/h7-9,11H,6,10H2,1-5H3,(H,25,26)
InChIKeyOPNCMSBLGKDVMX-UHFFFAOYSA-N
MW457.92 g/mol
LogP2.89
Rot. Bonds6

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

8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 10226332) has the molecular formula C22H24ClN5O4 and a molecular weight of 457.92 g/mol. Its IUPAC name is 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID10226332
Molecular FormulaC22H24ClN5O4
Molecular Weight457.92 g/mol
Exact Mass457.15
IUPAC Name8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCOc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(Cl)c2cc1OC
InChIInChI=1S/C22H24ClN5O4/c1-11(2)10-28-20-18(21(29)27(3)22(28)30)25-17(26-20)6-12-9-24-19(23)14-8-16(32-5)15(31-4)7-13(12)14/h7-9,11H,6,10H2,1-5H3,(H,25,26)
InChIKeyOPNCMSBLGKDVMX-UHFFFAOYSA-N
XLogP2.89
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 10226332) is 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is COc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(Cl)c2cc1OC.
What is the InChIKey of 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is OPNCMSBLGKDVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4/c1-11(2)10-28-20-18(21(29)27(3)22(28)30)25-17(26-20)6-12-9-24-19(23)14-8-16(32-5)15(31-4)7-13(12)14/h7-9,11H,6,10H2,1-5H3,(H,25,26).
What are the key properties of 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 457.92 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-chloro-6,7-dimethoxyisoquinolin-4-yl)methyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 10226332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).