4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol

C25H19NO2 — CID 135431975

IUPAC4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol
SMILESCOc1ccc2c(Cc3c4ccccc4cc4ccccc34)cncc2c1O
InChIInChI=1S/C25H19NO2/c1-28-24-11-10-21-18(14-26-15-23(21)25(24)27)13-22-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)22/h2-12,14-15,27H,13H2,1H3
InChIKeyJHFFMOBBXABAMC-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.85
Rot. Bonds3

About 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol

4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol (PubChem CID 135431975) has the molecular formula C25H19NO2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol.

Molecular Properties

Compound Name4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol
PubChem CID135431975
Molecular FormulaC25H19NO2
Molecular Weight365.43 g/mol
Exact Mass365.14
IUPAC Name4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol
SMILESCOc1ccc2c(Cc3c4ccccc4cc4ccccc34)cncc2c1O
InChIInChI=1S/C25H19NO2/c1-28-24-11-10-21-18(14-26-15-23(21)25(24)27)13-22-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)22/h2-12,14-15,27H,13H2,1H3
InChIKeyJHFFMOBBXABAMC-UHFFFAOYSA-N
XLogP5.85
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol?
The IUPAC name of 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol (CID 135431975) is 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol.
What is the SMILES notation for 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol?
The canonical SMILES for 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol is COc1ccc2c(Cc3c4ccccc4cc4ccccc34)cncc2c1O.
What is the InChIKey of 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol?
The InChIKey is JHFFMOBBXABAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO2/c1-28-24-11-10-21-18(14-26-15-23(21)25(24)27)13-22-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)22/h2-12,14-15,27H,13H2,1H3.
What are the key properties of 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol?
4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol has a molecular weight of 365.43 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol is sourced from PubChem (CID 135431975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).