N-[[2-[4-[(2R,4R,6S)-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 6703088

IUPACN-[[2-[4-[(2R,4R,6S)-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
SMILESCOc1cc2c(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
InChIInChI=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+/m1/s1
InChIKeySJIOQIREEIYUSA-JMXLAQKWSA-N
MW774.78 g/mol
LogP8.09
Rot. Bonds11

About N-[[2-[4-[(2R,4R,6S)-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-[(2R,4R,6S)-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 6703088) has the molecular formula C43H39F5N2O6 and a molecular weight of 774.78 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,6S)-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 NameN-[[2-[4-[(2R,4R,6S)-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 CID6703088
Molecular FormulaC43H39F5N2O6
Molecular Weight774.78 g/mol
Exact Mass774.27
IUPAC NameN-[[2-[4-[(2R,4R,6S)-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
SMILESCOc1cc2c(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
InChIInChI=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+/m1/s1
InChIKeySJIOQIREEIYUSA-JMXLAQKWSA-N
XLogP8.09
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.78
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[2-[4-[(2R,4R,6S)-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 with MolForge

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Related Compounds

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
2,2,2-trichloro-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]acetamide
CID 6697588
N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 3445988
2-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6703095
7-[[2-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 3904169
7-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 6675260
N'-(2-aminophenyl)-N-[[2-[4-[(2R,4R,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
CID 6675265
N-[[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 4298021
N-[[3-[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]benzamide
CID 6697567
N-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 4199378
1-benzyl-3-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4163911
1-[[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]methyl]-3-ethylurea
CID 6697558

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2R,4R,6S)-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-[(2R,4R,6S)-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 6703088) is N-[[2-[4-[(2R,4R,6S)-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-[(2R,4R,6S)-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-[(2R,4R,6S)-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-[(2R,4R,6S)-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-JMXLAQKWSA-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+/m1/s1.
What are the key properties of N-[[2-[4-[(2R,4R,6S)-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-[(2R,4R,6S)-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-[(2R,4R,6S)-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 6703088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).