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

C25H21ClN4O — CID 90241749

IUPAC3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride
SMILESCl.N#Cc1ccc(NC(=O)c2cccc(CN3CCc4cc(C#N)ccc4C3)c2)cc1
InChIInChI=1S/C25H20N4O.ClH/c26-14-18-5-8-24(9-6-18)28-25(30)22-3-1-2-20(13-22)16-29-11-10-21-12-19(15-27)4-7-23(21)17-29;/h1-9,12-13H,10-11,16-17H2,(H,28,30);1H
InChIKeyYSWBCNJXQOPBMY-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.66
Rot. Bonds4

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

3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride (PubChem CID 90241749) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride
PubChem CID90241749
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride
SMILESCl.N#Cc1ccc(NC(=O)c2cccc(CN3CCc4cc(C#N)ccc4C3)c2)cc1
InChIInChI=1S/C25H20N4O.ClH/c26-14-18-5-8-24(9-6-18)28-25(30)22-3-1-2-20(13-22)16-29-11-10-21-12-19(15-27)4-7-23(21)17-29;/h1-9,12-13H,10-11,16-17H2,(H,28,30);1H
InChIKeyYSWBCNJXQOPBMY-UHFFFAOYSA-N
XLogP4.66
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide
CID 90241982
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
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 25056113
N-(4-tert-butylphenyl)-3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529440
3-cyano-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2635737
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066
3-[(4-benzoylpiperidin-1-yl)methyl]-N-phenylbenzamide
CID 60523650
3-[[(3-cyanophenyl)methyl-methylamino]methyl]-N-phenylbenzamide
CID 87021499
3-cyano-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzamide
CID 69182070
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride?
The IUPAC name of 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride (CID 90241749) is 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride?
The canonical SMILES for 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride is Cl.N#Cc1ccc(NC(=O)c2cccc(CN3CCc4cc(C#N)ccc4C3)c2)cc1.
What is the InChIKey of 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride?
The InChIKey is YSWBCNJXQOPBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O.ClH/c26-14-18-5-8-24(9-6-18)28-25(30)22-3-1-2-20(13-22)16-29-11-10-21-12-19(15-27)4-7-23(21)17-29;/h1-9,12-13H,10-11,16-17H2,(H,28,30);1H.
What are the key properties of 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride?
3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride has a molecular weight of 428.92 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride is sourced from PubChem (CID 90241749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).