3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide

C24H20BrN3O — CID 90241982

IUPAC3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(CN3CCc4cc(Br)ccc4C3)c2)cc1
InChIInChI=1S/C24H20BrN3O/c25-22-7-6-21-16-28(11-10-19(21)13-22)15-18-2-1-3-20(12-18)24(29)27-23-8-4-17(14-26)5-9-23/h1-9,12-13H,10-11,15-16H2,(H,27,29)
InChIKeyMLGSSSGWSKJTJE-UHFFFAOYSA-N
MW446.35 g/mol
LogP5.13
Rot. Bonds4

About 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide

3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide (PubChem CID 90241982) has the molecular formula C24H20BrN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide.

Molecular Properties

Compound Name3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide
PubChem CID90241982
Molecular FormulaC24H20BrN3O
Molecular Weight446.35 g/mol
Exact Mass445.08
IUPAC Name3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(CN3CCc4cc(Br)ccc4C3)c2)cc1
InChIInChI=1S/C24H20BrN3O/c25-22-7-6-21-16-28(11-10-19(21)13-22)15-18-2-1-3-20(12-18)24(29)27-23-8-4-17(14-26)5-9-23/h1-9,12-13H,10-11,15-16H2,(H,27,29)
InChIKeyMLGSSSGWSKJTJE-UHFFFAOYSA-N
XLogP5.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride
CID 90241749
3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide
CID 144656545
N-(4-cyanophenyl)-5-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxamide;hydrochloride
CID 90342817
N-(4-bromophenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919553
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 25056113
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066
3-[(4-benzoylpiperidin-1-yl)methyl]-N-phenylbenzamide
CID 60523650
N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529440
N-(3-bromophenyl)-3-[(4-butanoylpiperazin-1-yl)methyl]benzamide
CID 130255020
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60510389
3-cyano-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2635737
4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24724847

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide?
The IUPAC name of 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide (CID 90241982) is 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide.
What is the SMILES notation for 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide?
The canonical SMILES for 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide is N#Cc1ccc(NC(=O)c2cccc(CN3CCc4cc(Br)ccc4C3)c2)cc1.
What is the InChIKey of 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide?
The InChIKey is MLGSSSGWSKJTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O/c25-22-7-6-21-16-28(11-10-19(21)13-22)15-18-2-1-3-20(12-18)24(29)27-23-8-4-17(14-26)5-9-23/h1-9,12-13H,10-11,15-16H2,(H,27,29).
What are the key properties of 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide?
3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide has a molecular weight of 446.35 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide is sourced from PubChem (CID 90241982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).