2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C33H34F3N3O4 — CID 15993304

About 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 15993304) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 15993304
• Molecular Formula: C33H34F3N3O4
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.25
• IUPAC Name: 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: CCOc1cc2c(cc1OCC)C1C(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3C(=O)N1CC2
• InChI: InChI=1S/C33H34F3N3O4/c1-3-42-27-18-21-12-13-39-30(26(21)20-28(27)43-4-2)29(24-10-5-6-11-25(24)31(39)40)32(41)38-16-14-37(15-17-38)23-9-7-8-22(19-23)33(34,35)36/h5-11,18-20,29-30H,3-4,12-17H2,1-2H3
• InChIKey: AIXGBLWSYYWTLK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The IUPAC name of 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 15993304) is 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

What is the SMILES notation for 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The canonical SMILES for 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is CCOc1cc2c(cc1OCC)C1C(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3C(=O)N1CC2.

What is the InChIKey of 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The InChIKey is AIXGBLWSYYWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O4/c1-3-42-27-18-21-12-13-39-30(26(21)20-28(27)43-4-2)29(24-10-5-6-11-25(24)31(39)40)32(41)38-16-14-37(15-17-38)23-9-7-8-22(19-23)33(34,35)36/h5-11,18-20,29-30H,3-4,12-17H2,1-2H3.

What are the key properties of 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 593.65 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-diethoxy-13-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 15993304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).