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

C21H25N2O3+ — CID 8758463

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

methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758463) has the molecular formula C21H25N2O3+ and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• PubChem CID: 8758463
• Molecular Formula: C21H25N2O3+
• Molecular Weight: 353.44 g/mol
• Exact Mass: 353.19
• IUPAC Name: methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• SMILES: COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C21H24N2O3/c1-14-7-6-10-18(15(14)2)22-20(24)13-23-12-17-9-5-4-8-16(17)11-19(23)21(25)26-3/h4-10,19H,11-13H2,1-3H3,(H,22,24)/p+1/t19-/m1/s1
• InChIKey: IEHXWSGDPIYHQC-LJQANCHMSA-O
• XLogP: 1.42
• TPSA: 59.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.44
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758463) is methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

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

The canonical SMILES for methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1cccc(C)c1C.

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

The InChIKey is IEHXWSGDPIYHQC-LJQANCHMSA-O. The full InChI is InChI=1S/C21H24N2O3/c1-14-7-6-10-18(15(14)2)22-20(24)13-23-12-17-9-5-4-8-16(17)11-19(23)21(25)26-3/h4-10,19H,11-13H2,1-3H3,(H,22,24)/p+1/t19-/m1/s1.

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

methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).