ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate

C21H22N2O2 — CID 12851861

IUPACethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate
SMILESCCOC(=O)Cc1cccc2c(-c3ccc(N(C)C)cc3)nccc12
InChIInChI=1S/C21H22N2O2/c1-4-25-20(24)14-16-6-5-7-19-18(16)12-13-22-21(19)15-8-10-17(11-9-15)23(2)3/h5-13H,4,14H2,1-3H3
InChIKeyOONJYLACNQFZKG-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate

ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate (PubChem CID 12851861) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate
PubChem CID12851861
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate
SMILESCCOC(=O)Cc1cccc2c(-c3ccc(N(C)C)cc3)nccc12
InChIInChI=1S/C21H22N2O2/c1-4-25-20(24)14-16-6-5-7-19-18(16)12-13-22-21(19)15-8-10-17(11-9-15)23(2)3/h5-13H,4,14H2,1-3H3
InChIKeyOONJYLACNQFZKG-UHFFFAOYSA-N
XLogP4.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate (CID 12851861) is ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate is CCOC(=O)Cc1cccc2c(-c3ccc(N(C)C)cc3)nccc12.
What is the InChIKey of ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate?
The InChIKey is OONJYLACNQFZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-25-20(24)14-16-6-5-7-19-18(16)12-13-22-21(19)15-8-10-17(11-9-15)23(2)3/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate?
ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate has a molecular weight of 334.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(dimethylamino)phenyl]isoquinolin-5-yl]acetate is sourced from PubChem (CID 12851861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).