2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one

C20H22N2O — CID 71325764

IUPAC2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one
SMILESCN(C)CCCn1c(-c2ccccc2)c2ccccc2cc1=O
InChIInChI=1S/C20H22N2O/c1-21(2)13-8-14-22-19(23)15-17-11-6-7-12-18(17)20(22)16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3
InChIKeyRKKJQOYGTGSTGN-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.62
Rot. Bonds5

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

2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one (PubChem CID 71325764) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one
PubChem CID71325764
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one
SMILESCN(C)CCCn1c(-c2ccccc2)c2ccccc2cc1=O
InChIInChI=1S/C20H22N2O/c1-21(2)13-8-14-22-19(23)15-17-11-6-7-12-18(17)20(22)16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3
InChIKeyRKKJQOYGTGSTGN-UHFFFAOYSA-N
XLogP3.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one (CID 71325764) is 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one is CN(C)CCCn1c(-c2ccccc2)c2ccccc2cc1=O.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one?
The InChIKey is RKKJQOYGTGSTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-21(2)13-8-14-22-19(23)15-17-11-6-7-12-18(17)20(22)16-9-4-3-5-10-16/h3-7,9-12,15H,8,13-14H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one?
2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one has a molecular weight of 306.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one is sourced from PubChem (CID 71325764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).