4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

C36H42BrN7O4S — CID 90990557

IUPAC4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESCCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(NCc2ccc(C(=O)NCCc3cnc[nH]3)cc2)c(NS(=O)(=O)CCC)c1
InChIInChI=1S/C36H42BrN7O4S/c1-4-6-24-14-30-34(32(45)15-24)33(28(18-38)22(3)43-30)26-16-29(37)35(31(17-26)44-49(47,48)13-5-2)41-19-23-7-9-25(10-8-23)36(46)40-12-11-27-20-39-21-42-27/h7-10,16-17,20-21,24,28,33,41,44H,4-6,11-15,19H2,1-3H3,(H,39,42)(H,40,46)
InChIKeyRJACDFYKNGJGMV-UHFFFAOYSA-N
MW748.75 g/mol
LogP6.64
Rot. Bonds14

About 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide

4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (PubChem CID 90990557) has the molecular formula C36H42BrN7O4S and a molecular weight of 748.75 g/mol. Its IUPAC name is 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
PubChem CID90990557
Molecular FormulaC36H42BrN7O4S
Molecular Weight748.75 g/mol
Exact Mass747.22
IUPAC Name4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
SMILESCCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(NCc2ccc(C(=O)NCCc3cnc[nH]3)cc2)c(NS(=O)(=O)CCC)c1
InChIInChI=1S/C36H42BrN7O4S/c1-4-6-24-14-30-34(32(45)15-24)33(28(18-38)22(3)43-30)26-16-29(37)35(31(17-26)44-49(47,48)13-5-2)41-19-23-7-9-25(10-8-23)36(46)40-12-11-27-20-39-21-42-27/h7-10,16-17,20-21,24,28,33,41,44H,4-6,11-15,19H2,1-3H3,(H,39,42)(H,40,46)
InChIKeyRJACDFYKNGJGMV-UHFFFAOYSA-N
XLogP6.64
TPSA169.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.75
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The IUPAC name of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide (CID 90990557) is 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The canonical SMILES for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(NCc2ccc(C(=O)NCCc3cnc[nH]3)cc2)c(NS(=O)(=O)CCC)c1.
What is the InChIKey of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
The InChIKey is RJACDFYKNGJGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42BrN7O4S/c1-4-6-24-14-30-34(32(45)15-24)33(28(18-38)22(3)43-30)26-16-29(37)35(31(17-26)44-49(47,48)13-5-2)41-19-23-7-9-25(10-8-23)36(46)40-12-11-27-20-39-21-42-27/h7-10,16-17,20-21,24,28,33,41,44H,4-6,11-15,19H2,1-3H3,(H,39,42)(H,40,46).
What are the key properties of 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide?
4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide has a molecular weight of 748.75 g/mol, XLogP of 6.64, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-(propylsulfonylamino)anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 90990557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).