2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C20H20N2O3 — CID 3086853

IUPAC2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCN(C)CCn1c(C(=O)O)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O3/c1-21(2)12-13-22-18(20(24)25)17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(22)23/h3-11H,12-13H2,1-2H3,(H,24,25)
InChIKeyTVWIGZSGQRTPKW-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.93
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 3086853) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID3086853
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCN(C)CCn1c(C(=O)O)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O3/c1-21(2)12-13-22-18(20(24)25)17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(22)23/h3-11H,12-13H2,1-2H3,(H,24,25)
InChIKeyTVWIGZSGQRTPKW-UHFFFAOYSA-N
XLogP2.93
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 3086853) is 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is CN(C)CCn1c(C(=O)O)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is TVWIGZSGQRTPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-21(2)12-13-22-18(20(24)25)17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)19(22)23/h3-11H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 3086853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).