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

C27H25NO3 — CID 74539564

IUPAC4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
SMILESCCCc1ncc(Cc2ccc3oc4ccccc4c3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C27H25NO3/c1-4-7-23-21-15-27(30-3)26(29-2)14-20(21)18(16-28-23)12-17-10-11-25-22(13-17)19-8-5-6-9-24(19)31-25/h5-6,8-11,13-16H,4,7,12H2,1-3H3
InChIKeySQBVSDMWUGZRBP-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.69
Rot. Bonds6

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

4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline (PubChem CID 74539564) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline.

Molecular Properties

Compound Name4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
PubChem CID74539564
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
SMILESCCCc1ncc(Cc2ccc3oc4ccccc4c3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C27H25NO3/c1-4-7-23-21-15-27(30-3)26(29-2)14-20(21)18(16-28-23)12-17-10-11-25-22(13-17)19-8-5-6-9-24(19)31-25/h5-6,8-11,13-16H,4,7,12H2,1-3H3
InChIKeySQBVSDMWUGZRBP-UHFFFAOYSA-N
XLogP6.69
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.69
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-propylisoquinoline?
The IUPAC name of 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline (CID 74539564) is 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline.
What is the SMILES notation for 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline?
The canonical SMILES for 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline is CCCc1ncc(Cc2ccc3oc4ccccc4c3c2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline?
The InChIKey is SQBVSDMWUGZRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-4-7-23-21-15-27(30-3)26(29-2)14-20(21)18(16-28-23)12-17-10-11-25-22(13-17)19-8-5-6-9-24(19)31-25/h5-6,8-11,13-16H,4,7,12H2,1-3H3.
What are the key properties of 4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline?
4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline has a molecular weight of 411.50 g/mol, XLogP of 6.69, 6 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-propylisoquinoline is sourced from PubChem (CID 74539564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).