4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline

C27H25NO2 — CID 118543513

IUPAC4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline
SMILESCCC1c2ccccc2-c2cc(Cc3cncc4cc(OC)c(OC)cc34)ccc21
InChIInChI=1S/C27H25NO2/c1-4-20-21-7-5-6-8-22(21)25-12-17(9-10-23(20)25)11-18-15-28-16-19-13-26(29-2)27(30-3)14-24(18)19/h5-10,12-16,20H,4,11H2,1-3H3
InChIKeyXCDHLDSPZOUTCF-UHFFFAOYSA-N
MW395.50 g/mol
LogP6.37
Rot. Bonds5

About 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline

4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline (PubChem CID 118543513) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline
PubChem CID118543513
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline
SMILESCCC1c2ccccc2-c2cc(Cc3cncc4cc(OC)c(OC)cc34)ccc21
InChIInChI=1S/C27H25NO2/c1-4-20-21-7-5-6-8-22(21)25-12-17(9-10-23(20)25)11-18-15-28-16-19-13-26(29-2)27(30-3)14-24(18)19/h5-10,12-16,20H,4,11H2,1-3H3
InChIKeyXCDHLDSPZOUTCF-UHFFFAOYSA-N
XLogP6.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline?
The IUPAC name of 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline (CID 118543513) is 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline?
The canonical SMILES for 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline is CCC1c2ccccc2-c2cc(Cc3cncc4cc(OC)c(OC)cc34)ccc21.
What is the InChIKey of 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline?
The InChIKey is XCDHLDSPZOUTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-4-20-21-7-5-6-8-22(21)25-12-17(9-10-23(20)25)11-18-15-28-16-19-13-26(29-2)27(30-3)14-24(18)19/h5-10,12-16,20H,4,11H2,1-3H3.
What are the key properties of 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline?
4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline has a molecular weight of 395.50 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 118543513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).