4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline

C25H21NO3 — CID 74539562

IUPAC4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline
SMILESCOc1cc2c(Cc3ccc4oc5ccccc5c4c3)cnc(C)c2cc1OC
InChIInChI=1S/C25H21NO3/c1-15-19-12-24(27-2)25(28-3)13-20(19)17(14-26-15)10-16-8-9-23-21(11-16)18-6-4-5-7-22(18)29-23/h4-9,11-14H,10H2,1-3H3
InChIKeyCPJDIUAJKNMRRU-UHFFFAOYSA-N
MW383.45 g/mol
LogP6.05
Rot. Bonds4

About 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline

4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline (PubChem CID 74539562) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline.

Molecular Properties

Compound Name4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline
PubChem CID74539562
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline
SMILESCOc1cc2c(Cc3ccc4oc5ccccc5c4c3)cnc(C)c2cc1OC
InChIInChI=1S/C25H21NO3/c1-15-19-12-24(27-2)25(28-3)13-20(19)17(14-26-15)10-16-8-9-23-21(11-16)18-6-4-5-7-22(18)29-23/h4-9,11-14H,10H2,1-3H3
InChIKeyCPJDIUAJKNMRRU-UHFFFAOYSA-N
XLogP6.05
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline?
The IUPAC name of 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline (CID 74539562) is 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline.
What is the SMILES notation for 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline?
The canonical SMILES for 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline is COc1cc2c(Cc3ccc4oc5ccccc5c4c3)cnc(C)c2cc1OC.
What is the InChIKey of 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline?
The InChIKey is CPJDIUAJKNMRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-15-19-12-24(27-2)25(28-3)13-20(19)17(14-26-15)10-16-8-9-23-21(11-16)18-6-4-5-7-22(18)29-23/h4-9,11-14H,10H2,1-3H3.
What are the key properties of 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline?
4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline has a molecular weight of 383.45 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline is sourced from PubChem (CID 74539562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).