3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one

C33H22N2O2 — CID 137483934

IUPAC3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c(-c4ccc(-c5cccnc5)cc4)ccc(c23)C(O)N1c1ccc2ccccc2c1
InChIInChI=1S/C33H22N2O2/c36-32-29-9-3-8-28-27(23-12-10-22(11-13-23)25-7-4-18-34-20-25)16-17-30(31(28)29)33(37)35(32)26-15-14-21-5-1-2-6-24(21)19-26/h1-20,33,37H
InChIKeyQLQOAUOBERBWJM-UHFFFAOYSA-N
MW478.55 g/mol
LogP7.37
Rot. Bonds3

About 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one

3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one (PubChem CID 137483934) has the molecular formula C33H22N2O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one
PubChem CID137483934
Molecular FormulaC33H22N2O2
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC Name3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c(-c4ccc(-c5cccnc5)cc4)ccc(c23)C(O)N1c1ccc2ccccc2c1
InChIInChI=1S/C33H22N2O2/c36-32-29-9-3-8-28-27(23-12-10-22(11-13-23)25-7-4-18-34-20-25)16-17-30(31(28)29)33(37)35(32)26-15-14-21-5-1-2-6-24(21)19-26/h1-20,33,37H
InChIKeyQLQOAUOBERBWJM-UHFFFAOYSA-N
XLogP7.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one (CID 137483934) is 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3c(-c4ccc(-c5cccnc5)cc4)ccc(c23)C(O)N1c1ccc2ccccc2c1.
What is the InChIKey of 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one?
The InChIKey is QLQOAUOBERBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O2/c36-32-29-9-3-8-28-27(23-12-10-22(11-13-23)25-7-4-18-34-20-25)16-17-30(31(28)29)33(37)35(32)26-15-14-21-5-1-2-6-24(21)19-26/h1-20,33,37H.
What are the key properties of 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one?
3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one has a molecular weight of 478.55 g/mol, XLogP of 7.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 137483934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).