4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline

C24H24N2O2 — CID 90117775

IUPAC4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
SMILESCCCc1ncc(Cc2cc3ccccc3cn2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H24N2O2/c1-4-7-22-21-13-24(28-3)23(27-2)12-20(21)18(15-26-22)11-19-10-16-8-5-6-9-17(16)14-25-19/h5-6,8-10,12-15H,4,7,11H2,1-3H3
InChIKeyGCPGODUXJJPSTK-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.34
Rot. Bonds6

About 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline

4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline (PubChem CID 90117775) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline.

Molecular Properties

Compound Name4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
PubChem CID90117775
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
SMILESCCCc1ncc(Cc2cc3ccccc3cn2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H24N2O2/c1-4-7-22-21-13-24(28-3)23(27-2)12-20(21)18(15-26-22)11-19-10-16-8-5-6-9-17(16)14-25-19/h5-6,8-10,12-15H,4,7,11H2,1-3H3
InChIKeyGCPGODUXJJPSTK-UHFFFAOYSA-N
XLogP5.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.34
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-dimethoxy-1-propylisoquinoline?
The IUPAC name of 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline (CID 90117775) is 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline.
What is the SMILES notation for 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline?
The canonical SMILES for 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline is CCCc1ncc(Cc2cc3ccccc3cn2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline?
The InChIKey is GCPGODUXJJPSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-4-7-22-21-13-24(28-3)23(27-2)12-20(21)18(15-26-22)11-19-10-16-8-5-6-9-17(16)14-25-19/h5-6,8-10,12-15H,4,7,11H2,1-3H3.
What are the key properties of 4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline?
4-(isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline has a molecular weight of 372.47 g/mol, XLogP of 5.34, 6 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-dimethoxy-1-propylisoquinoline is sourced from PubChem (CID 90117775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).