methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C20H21Cl2N2O3+ — CID 8758609

About methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758609) has the molecular formula C20H21Cl2N2O3+ and a molecular weight of 408.31 g/mol. Its IUPAC name is methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• PubChem CID: 8758609
• Molecular Formula: C20H21Cl2N2O3+
• Molecular Weight: 408.31 g/mol
• Exact Mass: 407.09
• IUPAC Name: methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1c(Cl)ccc(C)c1Cl
• InChI: InChI=1S/C20H20Cl2N2O3/c1-12-7-8-15(21)19(18(12)22)23-17(25)11-24-10-14-6-4-3-5-13(14)9-16(24)20(26)27-2/h3-8,16H,9-11H2,1-2H3,(H,23,25)/p+1/t16-/m0/s1
• InChIKey: VRDNIZBLGPKTIW-INIZCTEOSA-O
• XLogP: 2.42
• TPSA: 59.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.31
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The IUPAC name of methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758609) is methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

What is the SMILES notation for methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The canonical SMILES for methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1c(Cl)ccc(C)c1Cl.

What is the InChIKey of methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

The InChIKey is VRDNIZBLGPKTIW-INIZCTEOSA-O. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-12-7-8-15(21)19(18(12)22)23-17(25)11-24-10-14-6-4-3-5-13(14)9-16(24)20(26)27-2/h3-8,16H,9-11H2,1-2H3,(H,23,25)/p+1/t16-/m0/s1.

What are the key properties of methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?

methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 408.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).