methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride

C31H36ClF3N2O6 — CID 160707494

About methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride

methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride (PubChem CID 160707494) has the molecular formula C31H36ClF3N2O6 and a molecular weight of 625.08 g/mol. Its IUPAC name is methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
• PubChem CID: 160707494
• Molecular Formula: C31H36ClF3N2O6
• Molecular Weight: 625.08 g/mol
• Exact Mass: 624.22
• IUPAC Name: methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
• SMILES: COC(=O)C1=C(CCN2CCc3cc(OC)c(OC)cc3C2)N(C)C(C)=C(COC=O)C1c1ccc(C(F)(F)F)cc1.Cl
• InChI: InChI=1S/C31H35F3N2O6.ClH/c1-19-24(17-42-18-37)28(20-6-8-23(9-7-20)31(32,33)34)29(30(38)41-5)25(35(19)2)11-13-36-12-10-21-14-26(39-3)27(40-4)15-22(21)16-36;/h6-9,14-15,18,28H,10-13,16-17H2,1-5H3;1H
• InChIKey: ICCYZTGGGAQHEF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.08
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride?

The IUPAC name of methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride (CID 160707494) is methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride.

What is the SMILES notation for methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride?

The canonical SMILES for methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride is COC(=O)C1=C(CCN2CCc3cc(OC)c(OC)cc3C2)N(C)C(C)=C(COC=O)C1c1ccc(C(F)(F)F)cc1.Cl.

What is the InChIKey of methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride?

The InChIKey is ICCYZTGGGAQHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O6.ClH/c1-19-24(17-42-18-37)28(20-6-8-23(9-7-20)31(32,33)34)29(30(38)41-5)25(35(19)2)11-13-36-12-10-21-14-26(39-3)27(40-4)15-22(21)16-36;/h6-9,14-15,18,28H,10-13,16-17H2,1-5H3;1H.

What are the key properties of methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride?

methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride has a molecular weight of 625.08 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 160707494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).