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

C40H41F3N4O4 — CID 22180357

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

9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (PubChem CID 22180357) has the molecular formula C40H41F3N4O4 and a molecular weight of 698.79 g/mol. Its IUPAC name is 9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

Molecular Properties

• Compound Name: 9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
• PubChem CID: 22180357
• Molecular Formula: C40H41F3N4O4
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.31
• IUPAC Name: 9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
• SMILES: COc1cccc(CN2CCc3ccc(N4CCN(CCCC5(C(=O)NCC(F)(F)F)c6ccccc6Oc6ccccc65)CC4)cc3C2=O)c1
• InChI: InChI=1S/C40H41F3N4O4/c1-50-31-9-6-8-28(24-31)26-47-19-16-29-14-15-30(25-32(29)37(47)48)46-22-20-45(21-23-46)18-7-17-39(38(49)44-27-40(41,42)43)33-10-2-4-12-35(33)51-36-13-5-3-11-34(36)39/h2-6,8-15,24-25H,7,16-23,26-27H2,1H3,(H,44,49)
• InChIKey: QUIZPMHHMHKSJF-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (CID 22180357) is 9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

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

The canonical SMILES for 9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is COc1cccc(CN2CCc3ccc(N4CCN(CCCC5(C(=O)NCC(F)(F)F)c6ccccc6Oc6ccccc65)CC4)cc3C2=O)c1.

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

The InChIKey is QUIZPMHHMHKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N4O4/c1-50-31-9-6-8-28(24-31)26-47-19-16-29-14-15-30(25-32(29)37(47)48)46-22-20-45(21-23-46)18-7-17-39(38(49)44-27-40(41,42)43)33-10-2-4-12-35(33)51-36-13-5-3-11-34(36)39/h2-6,8-15,24-25H,7,16-23,26-27H2,1H3,(H,44,49).

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

9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide has a molecular weight of 698.79 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]propyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is sourced from PubChem (CID 22180357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).