N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

C43H39F5N2O6 — CID 6697592

About N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide

N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6697592) has the molecular formula C43H39F5N2O6 and a molecular weight of 774.78 g/mol. Its IUPAC name is N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 6697592
• Molecular Formula: C43H39F5N2O6
• Molecular Weight: 774.78 g/mol
• Exact Mass: 774.27
• IUPAC Name: N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: COc1cc2c(cc1OC)CN(C[C@@H]1C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(-c4ccccc4CNC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)O1)CC2
• InChI: InChI=1S/C43H39F5N2O6/c1-53-34-17-28-15-16-50(21-30(28)18-35(34)54-2)22-31-19-33(26-9-7-24(23-51)8-10-26)56-43(55-31)27-13-11-25(12-14-27)32-6-4-3-5-29(32)20-49-42(52)36-37(44)39(46)41(48)40(47)38(36)45/h3-14,17-18,31,33,43,51H,15-16,19-23H2,1-2H3,(H,49,52)/t31-,33+,43+/m0/s1
• InChIKey: SJIOQIREEIYUSA-NHZPXQQJSA-N
• XLogP: 8.09
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.78
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 6697592) is N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

What is the SMILES notation for N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The canonical SMILES for N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is COc1cc2c(cc1OC)CN(C[C@@H]1C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(-c4ccccc4CNC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)O1)CC2.

What is the InChIKey of N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The InChIKey is SJIOQIREEIYUSA-NHZPXQQJSA-N. The full InChI is InChI=1S/C43H39F5N2O6/c1-53-34-17-28-15-16-50(21-30(28)18-35(34)54-2)22-31-19-33(26-9-7-24(23-51)8-10-26)56-43(55-31)27-13-11-25(12-14-27)32-6-4-3-5-29(32)20-49-42(52)36-37(44)39(46)41(48)40(47)38(36)45/h3-14,17-18,31,33,43,51H,15-16,19-23H2,1-2H3,(H,49,52)/t31-,33+,43+/m0/s1.

What are the key properties of N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 774.78 g/mol, XLogP of 8.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 6697592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).