4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline

C21H18N2O2 — CID 90117587

IUPAC4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3cc4ccccc4cn3)c2cc1OC
InChIInChI=1S/C21H18N2O2/c1-24-20-9-17-12-22-11-16(19(17)10-21(20)25-2)8-18-7-14-5-3-4-6-15(14)13-23-18/h3-7,9-13H,8H2,1-2H3
InChIKeyLSZGRBYLXAWRKL-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.39
Rot. Bonds4

About 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline

4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline (PubChem CID 90117587) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline
PubChem CID90117587
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3cc4ccccc4cn3)c2cc1OC
InChIInChI=1S/C21H18N2O2/c1-24-20-9-17-12-22-11-16(19(17)10-21(20)25-2)8-18-7-14-5-3-4-6-15(14)13-23-18/h3-7,9-13H,8H2,1-2H3
InChIKeyLSZGRBYLXAWRKL-UHFFFAOYSA-N
XLogP4.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline?
The IUPAC name of 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline (CID 90117587) is 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline?
The canonical SMILES for 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline is COc1cc2cncc(Cc3cc4ccccc4cn3)c2cc1OC.
What is the InChIKey of 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline?
The InChIKey is LSZGRBYLXAWRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-24-20-9-17-12-22-11-16(19(17)10-21(20)25-2)8-18-7-14-5-3-4-6-15(14)13-23-18/h3-7,9-13H,8H2,1-2H3.
What are the key properties of 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline?
4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline has a molecular weight of 330.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 90117587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).