[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C22H23N3O4 — CID 55385472

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 55385472) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
• PubChem CID: 55385472
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
• SMILES: Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C22H23N3O4/c1-14-18(15(2)24-22(28)19(14)11-23)7-8-21(27)29-13-20(26)25-10-9-16-5-3-4-6-17(16)12-25/h3-6H,7-10,12-13H2,1-2H3,(H,24,28)
• InChIKey: MTXQXUCWEKNINH-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 103.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?

The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 55385472) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?

The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N1CCc2ccccc2C1.

What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?

The InChIKey is MTXQXUCWEKNINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-18(15(2)24-22(28)19(14)11-23)7-8-21(27)29-13-20(26)25-10-9-16-5-3-4-6-17(16)12-25/h3-6H,7-10,12-13H2,1-2H3,(H,24,28).

What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 393.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 55385472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).