4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline

C26H23NO3 — CID 74539558

IUPAC4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline
SMILESCCc1ncc(Cc2ccc3oc4ccccc4c3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C26H23NO3/c1-4-22-20-14-26(29-3)25(28-2)13-19(20)17(15-27-22)11-16-9-10-24-21(12-16)18-7-5-6-8-23(18)30-24/h5-10,12-15H,4,11H2,1-3H3
InChIKeyPOQFQNWQEDALDU-UHFFFAOYSA-N
MW397.47 g/mol
LogP6.30
Rot. Bonds5

About 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline

4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline (PubChem CID 74539558) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline
PubChem CID74539558
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline
SMILESCCc1ncc(Cc2ccc3oc4ccccc4c3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C26H23NO3/c1-4-22-20-14-26(29-3)25(28-2)13-19(20)17(15-27-22)11-16-9-10-24-21(12-16)18-7-5-6-8-23(18)30-24/h5-10,12-15H,4,11H2,1-3H3
InChIKeyPOQFQNWQEDALDU-UHFFFAOYSA-N
XLogP6.30
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 56.30
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)-1-ethyl-6,7-dimethoxyisoquinoline?
The IUPAC name of 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline (CID 74539558) is 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline?
The canonical SMILES for 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline is CCc1ncc(Cc2ccc3oc4ccccc4c3c2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline?
The InChIKey is POQFQNWQEDALDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-4-22-20-14-26(29-3)25(28-2)13-19(20)17(15-27-22)11-16-9-10-24-21(12-16)18-7-5-6-8-23(18)30-24/h5-10,12-15H,4,11H2,1-3H3.
What are the key properties of 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline?
4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline has a molecular weight of 397.47 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibenzofuran-2-ylmethyl)-1-ethyl-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 74539558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).