9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

C41H43F3N4O4 — CID 22180528

About 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (PubChem CID 22180528) has the molecular formula C41H43F3N4O4 and a molecular weight of 712.81 g/mol. Its IUPAC name is 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
• PubChem CID: 22180528
• Molecular Formula: C41H43F3N4O4
• Molecular Weight: 712.81 g/mol
• Exact Mass: 712.32
• IUPAC Name: 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
• SMILES: COc1cccc(CN2CCc3ccc(N4CCN(CCCCC5(C(=O)NCC(F)(F)F)c6ccccc6Oc6ccccc65)CC4)cc3C2=O)c1
• InChI: InChI=1S/C41H43F3N4O4/c1-51-32-10-8-9-29(25-32)27-48-20-17-30-15-16-31(26-33(30)38(48)49)47-23-21-46(22-24-47)19-7-6-18-40(39(50)45-28-41(42,43)44)34-11-2-4-13-36(34)52-37-14-5-3-12-35(37)40/h2-5,8-16,25-26H,6-7,17-24,27-28H2,1H3,(H,45,50)
• InChIKey: LQSMADYOOHDPSZ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.81
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?

The IUPAC name of 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (CID 22180528) is 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

What is the SMILES notation for 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?

The canonical SMILES for 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is COc1cccc(CN2CCc3ccc(N4CCN(CCCCC5(C(=O)NCC(F)(F)F)c6ccccc6Oc6ccccc65)CC4)cc3C2=O)c1.

What is the InChIKey of 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?

The InChIKey is LQSMADYOOHDPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N4O4/c1-51-32-10-8-9-29(25-32)27-48-20-17-30-15-16-31(26-33(30)38(48)49)47-23-21-46(22-24-47)19-7-6-18-40(39(50)45-28-41(42,43)44)34-11-2-4-13-36(34)52-37-14-5-3-12-35(37)40/h2-5,8-16,25-26H,6-7,17-24,27-28H2,1H3,(H,45,50).

What are the key properties of 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?

9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide has a molecular weight of 712.81 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is sourced from PubChem (CID 22180528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).