7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane

C32H40F3N3O4 — CID 155573482

About 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane

7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane (PubChem CID 155573482) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane
• PubChem CID: 155573482
• Molecular Formula: C32H40F3N3O4
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.30
• IUPAC Name: 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane
• SMILES: CC.CCNC(=O)N1CCc2cc(OC)c(OCCc3ccc(OC)c(N)c3)cc2C1c1ccc(C(F)(F)F)cc1C
• InChI: InChI=1S/C30H34F3N3O4.C2H6/c1-5-35-29(37)36-12-10-20-16-26(39-4)27(40-13-11-19-6-9-25(38-3)24(34)15-19)17-23(20)28(36)22-8-7-21(14-18(22)2)30(31,32)33;1-2/h6-9,14-17,28H,5,10-13,34H2,1-4H3,(H,35,37);1-2H3
• InChIKey: YFBHJLISJZNHQR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 86.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane?

The IUPAC name of 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane (CID 155573482) is 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane.

What is the SMILES notation for 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane?

The canonical SMILES for 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane is CC.CCNC(=O)N1CCc2cc(OC)c(OCCc3ccc(OC)c(N)c3)cc2C1c1ccc(C(F)(F)F)cc1C.

What is the InChIKey of 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane?

The InChIKey is YFBHJLISJZNHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4.C2H6/c1-5-35-29(37)36-12-10-20-16-26(39-4)27(40-13-11-19-6-9-25(38-3)24(34)15-19)17-23(20)28(36)22-8-7-21(14-18(22)2)30(31,32)33;1-2/h6-9,14-17,28H,5,10-13,34H2,1-4H3,(H,35,37);1-2H3.

What are the key properties of 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane?

7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane has a molecular weight of 587.68 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane is sourced from PubChem (CID 155573482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).