8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one

C22H21NO3 — CID 135153075

IUPAC8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one
SMILESCC1(C)N=C(c2cc(O)c3occc(=O)c3c2)c2ccccc2C1(C)C
InChIInChI=1S/C22H21NO3/c1-21(2)16-8-6-5-7-14(16)19(23-22(21,3)4)13-11-15-17(24)9-10-26-20(15)18(25)12-13/h5-12,25H,1-4H3
InChIKeyPJSARUQPKABVJI-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.41
Rot. Bonds1

About 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one

8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one (PubChem CID 135153075) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one.

Molecular Properties

Compound Name8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one
PubChem CID135153075
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one
SMILESCC1(C)N=C(c2cc(O)c3occc(=O)c3c2)c2ccccc2C1(C)C
InChIInChI=1S/C22H21NO3/c1-21(2)16-8-6-5-7-14(16)19(23-22(21,3)4)13-11-15-17(24)9-10-26-20(15)18(25)12-13/h5-12,25H,1-4H3
InChIKeyPJSARUQPKABVJI-UHFFFAOYSA-N
XLogP4.41
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one?
The IUPAC name of 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one (CID 135153075) is 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one.
What is the SMILES notation for 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one?
The canonical SMILES for 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one is CC1(C)N=C(c2cc(O)c3occc(=O)c3c2)c2ccccc2C1(C)C.
What is the InChIKey of 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one?
The InChIKey is PJSARUQPKABVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-21(2)16-8-6-5-7-14(16)19(23-22(21,3)4)13-11-15-17(24)9-10-26-20(15)18(25)12-13/h5-12,25H,1-4H3.
What are the key properties of 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one?
8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one has a molecular weight of 347.41 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-(3,3,4,4-tetramethylisoquinolin-1-yl)chromen-4-one is sourced from PubChem (CID 135153075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).