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

C36H33F5N2O6 — CID 3445988

IUPACN-[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
SMILESCOc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)O1)CC2
InChIInChI=1S/C36H33F5N2O6/c1-46-27-13-22-11-12-43(16-23(22)14-28(27)47-2)17-25-15-26(20-5-3-19(18-44)4-6-20)49-36(48-25)21-7-9-24(10-8-21)42-35(45)29-30(37)32(39)34(41)33(40)31(29)38/h3-10,13-14,25-26,36,44H,11-12,15-18H2,1-2H3,(H,42,45)
InChIKeyXSKBAJVOOCELFF-UHFFFAOYSA-N
MW684.66 g/mol
LogP6.75
Rot. Bonds9

About 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

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 (PubChem CID 3445988) has the molecular formula C36H33F5N2O6 and a molecular weight of 684.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID3445988
Molecular FormulaC36H33F5N2O6
Molecular Weight684.66 g/mol
Exact Mass684.23
IUPAC NameN-[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
SMILESCOc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)O1)CC2
InChIInChI=1S/C36H33F5N2O6/c1-46-27-13-22-11-12-43(16-23(22)14-28(27)47-2)17-25-15-26(20-5-3-19(18-44)4-6-20)49-36(48-25)21-7-9-24(10-8-21)42-35(45)29-30(37)32(39)34(41)33(40)31(29)38/h3-10,13-14,25-26,36,44H,11-12,15-18H2,1-2H3,(H,42,45)
InChIKeyXSKBAJVOOCELFF-UHFFFAOYSA-N
XLogP6.75
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 56.75
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'}

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Related Compounds

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
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
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
1-[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]-3-ethylurea
CID 6708131
N-[3-[(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]benzamide
CID 6697524
ethyl 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]carbamoylamino]acetate
CID 6707083
N-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5147414
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
methyl (2S)-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]carbamoylamino]-3-phenylpropanoate
CID 6707084
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
1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 4163139
4-[3-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6697533

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)O1)CC2.
What is the InChIKey of 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?
The InChIKey is XSKBAJVOOCELFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F5N2O6/c1-46-27-13-22-11-12-43(16-23(22)14-28(27)47-2)17-25-15-26(20-5-3-19(18-44)4-6-20)49-36(48-25)21-7-9-24(10-8-21)42-35(45)29-30(37)32(39)34(41)33(40)31(29)38/h3-10,13-14,25-26,36,44H,11-12,15-18H2,1-2H3,(H,42,45).
What are the key properties of 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?
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 has a molecular weight of 684.66 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3445988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).