methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate

C21H25ClNO4+ — CID 8847370

About methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate

methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate (PubChem CID 8847370) has the molecular formula C21H25ClNO4+ and a molecular weight of 390.89 g/mol. Its IUPAC name is methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
• PubChem CID: 8847370
• Molecular Formula: C21H25ClNO4+
• Molecular Weight: 390.89 g/mol
• Exact Mass: 390.15
• IUPAC Name: methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
• SMILES: COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[NH+]1Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClNO4/c1-25-19-10-14-8-9-23(13-15-6-4-5-7-17(15)22)18(12-21(24)27-3)16(14)11-20(19)26-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3/p+1/t18-/m1/s1
• InChIKey: LUMOJPHYARUQDB-GOSISDBHSA-O
• XLogP: 2.60
• TPSA: 49.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.89
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?

The IUPAC name of methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate (CID 8847370) is methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?

The canonical SMILES for methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate is COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[NH+]1Cc1ccccc1Cl.

What is the InChIKey of methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?

The InChIKey is LUMOJPHYARUQDB-GOSISDBHSA-O. The full InChI is InChI=1S/C21H24ClNO4/c1-25-19-10-14-8-9-23(13-15-6-4-5-7-17(15)22)18(12-21(24)27-3)16(14)11-20(19)26-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3/p+1/t18-/m1/s1.

What are the key properties of methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?

methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate has a molecular weight of 390.89 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate is sourced from PubChem (CID 8847370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).