methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

C30H30F6N2O4 — CID 54007344

About methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 54007344) has the molecular formula C30H30F6N2O4 and a molecular weight of 596.57 g/mol. Its IUPAC name is methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 54007344
• Molecular Formula: C30H30F6N2O4
• Molecular Weight: 596.57 g/mol
• Exact Mass: 596.21
• IUPAC Name: methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C)N(Cc2ccccc2)c2cc(OC)c(OC)cc21
• InChI: InChI=1S/C30H30F6N2O4/c1-18-10-24(23-14-26(40-2)27(41-3)15-25(23)37(18)16-19-8-6-5-7-9-19)38(28(39)42-4)17-20-11-21(29(31,32)33)13-22(12-20)30(34,35)36/h5-9,11-15,18,24H,10,16-17H2,1-4H3
• InChIKey: KPUWFHYTTXIBGJ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (CID 54007344) is methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(C)N(Cc2ccccc2)c2cc(OC)c(OC)cc21.

What is the InChIKey of methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is KPUWFHYTTXIBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O4/c1-18-10-24(23-14-26(40-2)27(41-3)15-25(23)37(18)16-19-8-6-5-7-9-19)38(28(39)42-4)17-20-11-21(29(31,32)33)13-22(12-20)30(34,35)36/h5-9,11-15,18,24H,10,16-17H2,1-4H3.

What are the key properties of methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?

methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 596.57 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-(1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 54007344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).