2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one

C21H24N2O — CID 12812996

IUPAC2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one
SMILESCC(CN(C)C)Cn1cc(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H24N2O/c1-16(13-22(2)3)14-23-15-20(17-9-5-4-6-10-17)18-11-7-8-12-19(18)21(23)24/h4-12,15-16H,13-14H2,1-3H3
InChIKeyPOFNOKSMZGFIDX-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.87
Rot. Bonds5

About 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one

2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one (PubChem CID 12812996) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one
PubChem CID12812996
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one
SMILESCC(CN(C)C)Cn1cc(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H24N2O/c1-16(13-22(2)3)14-23-15-20(17-9-5-4-6-10-17)18-11-7-8-12-19(18)21(23)24/h4-12,15-16H,13-14H2,1-3H3
InChIKeyPOFNOKSMZGFIDX-UHFFFAOYSA-N
XLogP3.87
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one?
The IUPAC name of 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one (CID 12812996) is 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one.
What is the SMILES notation for 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one?
The canonical SMILES for 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one is CC(CN(C)C)Cn1cc(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one?
The InChIKey is POFNOKSMZGFIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-16(13-22(2)3)14-23-15-20(17-9-5-4-6-10-17)18-11-7-8-12-19(18)21(23)24/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one?
2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2-methylpropyl]-4-phenylisoquinolin-1-one is sourced from PubChem (CID 12812996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).