2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid

C21H22N2O2 — CID 20533880

IUPAC2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid
SMILESCCc1cc2c(CC(=O)O)cccc2c(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C21H22N2O2/c1-4-16-13-19-15(12-20(24)25)6-5-7-18(19)21(22-16)14-8-10-17(11-9-14)23(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,25)
InChIKeyHYQDLDLDGAAKMR-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.16
Rot. Bonds5

About 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid

2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid (PubChem CID 20533880) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid
PubChem CID20533880
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid
SMILESCCc1cc2c(CC(=O)O)cccc2c(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C21H22N2O2/c1-4-16-13-19-15(12-20(24)25)6-5-7-18(19)21(22-16)14-8-10-17(11-9-14)23(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,25)
InChIKeyHYQDLDLDGAAKMR-UHFFFAOYSA-N
XLogP4.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid (CID 20533880) is 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid is CCc1cc2c(CC(=O)O)cccc2c(-c2ccc(N(C)C)cc2)n1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid?
The InChIKey is HYQDLDLDGAAKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-16-13-19-15(12-20(24)25)6-5-7-18(19)21(22-16)14-8-10-17(11-9-14)23(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid?
2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid has a molecular weight of 334.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-3-ethylisoquinolin-5-yl]acetic acid is sourced from PubChem (CID 20533880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).