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

C22H27N2O5+ — CID 8693738

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

methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8693738) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• PubChem CID: 8693738
• Molecular Formula: C22H27N2O5+
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.19
• IUPAC Name: methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
• SMILES: COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)NCCOc1ccccc1OC
• InChI: InChI=1S/C22H26N2O5/c1-27-19-9-5-6-10-20(19)29-12-11-23-21(25)15-24-14-17-8-4-3-7-16(17)13-18(24)22(26)28-2/h3-10,18H,11-15H2,1-2H3,(H,23,25)/p+1/t18-/m1/s1
• InChIKey: RTOJKHAYINQTGE-GOSISDBHSA-O
• XLogP: 0.37
• TPSA: 78.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8693738) is methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

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

The canonical SMILES for methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)NCCOc1ccccc1OC.

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

The InChIKey is RTOJKHAYINQTGE-GOSISDBHSA-O. The full InChI is InChI=1S/C22H26N2O5/c1-27-19-9-5-6-10-20(19)29-12-11-23-21(25)15-24-14-17-8-4-3-7-16(17)13-18(24)22(26)28-2/h3-10,18H,11-15H2,1-2H3,(H,23,25)/p+1/t18-/m1/s1.

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

methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8693738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).