methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C21H23Cl2N2O3+ — CID 8758886

About methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758886) has the molecular formula C21H23Cl2N2O3+ and a molecular weight of 422.33 g/mol. Its IUPAC name is methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• PubChem CID: 8758886
• Molecular Formula: C21H23Cl2N2O3+
• Molecular Weight: 422.33 g/mol
• Exact Mass: 421.11
• IUPAC Name: methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• SMILES: COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)NCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H22Cl2N2O3/c1-28-21(27)19-10-15-4-2-3-5-16(15)12-25(19)13-20(26)24-9-8-14-6-7-17(22)11-18(14)23/h2-7,11,19H,8-10,12-13H2,1H3,(H,24,26)/p+1/t19-/m1/s1
• InChIKey: ICSBKNBJQBHDDU-LJQANCHMSA-O
• XLogP: 1.83
• TPSA: 59.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.33
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The IUPAC name of methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758886) is methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

What is the SMILES notation for methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The canonical SMILES for methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)NCCc1ccc(Cl)cc1Cl.

What is the InChIKey of methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The InChIKey is ICSBKNBJQBHDDU-LJQANCHMSA-O. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-28-21(27)19-10-15-4-2-3-5-16(15)12-25(19)13-20(26)24-9-8-14-6-7-17(22)11-18(14)23/h2-7,11,19H,8-10,12-13H2,1H3,(H,24,26)/p+1/t19-/m1/s1.

What are the key properties of methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 422.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).