2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone

C23H21NO2 — CID 91436907

IUPAC2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone
SMILESCC1(C)Cc2ccc(O)cc2C(CC(=O)c2cccc3ccccc23)=N1
InChIInChI=1S/C23H21NO2/c1-23(2)14-16-10-11-17(25)12-20(16)21(24-23)13-22(26)19-9-5-7-15-6-3-4-8-18(15)19/h3-12,25H,13-14H2,1-2H3
InChIKeyOWKPQLONAQBQQB-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.94
Rot. Bonds3

About 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone

2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone (PubChem CID 91436907) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone
PubChem CID91436907
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone
SMILESCC1(C)Cc2ccc(O)cc2C(CC(=O)c2cccc3ccccc23)=N1
InChIInChI=1S/C23H21NO2/c1-23(2)14-16-10-11-17(25)12-20(16)21(24-23)13-22(26)19-9-5-7-15-6-3-4-8-18(15)19/h3-12,25H,13-14H2,1-2H3
InChIKeyOWKPQLONAQBQQB-UHFFFAOYSA-N
XLogP4.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone?
The IUPAC name of 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone (CID 91436907) is 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone is CC1(C)Cc2ccc(O)cc2C(CC(=O)c2cccc3ccccc23)=N1.
What is the InChIKey of 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone?
The InChIKey is OWKPQLONAQBQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-23(2)14-16-10-11-17(25)12-20(16)21(24-23)13-22(26)19-9-5-7-15-6-3-4-8-18(15)19/h3-12,25H,13-14H2,1-2H3.
What are the key properties of 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone?
2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone has a molecular weight of 343.43 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone is sourced from PubChem (CID 91436907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).