(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C21H26ClN2O4+ — CID 2495469

About (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 2495469) has the molecular formula C21H26ClN2O4+ and a molecular weight of 405.90 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
• PubChem CID: 2495469
• Molecular Formula: C21H26ClN2O4+
• Molecular Weight: 405.90 g/mol
• Exact Mass: 405.16
• IUPAC Name: (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
• SMILES: COc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCc2cc(OC)c(OC)cc2C1
• InChI: InChI=1S/C21H25ClN2O4/c1-13(21(25)23-17-11-16(22)5-6-18(17)26-2)24-8-7-14-9-19(27-3)20(28-4)10-15(14)12-24/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,23,25)/p+1/t13-/m1/s1
• InChIKey: IEAXUNWUOVKREC-CYBMUJFWSA-O
• XLogP: 2.33
• TPSA: 61.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.90
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?

The IUPAC name of (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 2495469) is (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

What is the SMILES notation for (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?

The canonical SMILES for (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is COc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH+]1CCc2cc(OC)c(OC)cc2C1.

What is the InChIKey of (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?

The InChIKey is IEAXUNWUOVKREC-CYBMUJFWSA-O. The full InChI is InChI=1S/C21H25ClN2O4/c1-13(21(25)23-17-11-16(22)5-6-18(17)26-2)24-8-7-14-9-19(27-3)20(28-4)10-15(14)12-24/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,23,25)/p+1/t13-/m1/s1.

What are the key properties of (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?

(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 405.90 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 2495469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).