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]benzoic acid

C31H35BrN4O5S — CID 91387414

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]benzoic acid
SMILESCCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(NCc2ccc(C(=O)O)cc2)c(NS(=O)(=O)CCC)c1
InChIInChI=1S/C31H35BrN4O5S/c1-4-6-20-12-25-29(27(37)13-20)28(23(16-33)18(3)35-25)22-14-24(32)30(26(15-22)36-42(40,41)11-5-2)34-17-19-7-9-21(10-8-19)31(38)39/h7-10,14-15,20,23,28,34,36H,4-6,11-13,17H2,1-3H3,(H,38,39)
InChIKeyPLNCXBZFGNLSOQ-UHFFFAOYSA-N
MW655.62 g/mol
LogP6.64
Rot. Bonds11

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]benzoic acid

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]benzoic acid (PubChem CID 91387414) has the molecular formula C31H35BrN4O5S and a molecular weight of 655.62 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]benzoic acid.

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]benzoic acid
PubChem CID91387414
Molecular FormulaC31H35BrN4O5S
Molecular Weight655.62 g/mol
Exact Mass654.15
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]benzoic acid
SMILESCCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(NCc2ccc(C(=O)O)cc2)c(NS(=O)(=O)CCC)c1
InChIInChI=1S/C31H35BrN4O5S/c1-4-6-20-12-25-29(27(37)13-20)28(23(16-33)18(3)35-25)22-14-24(32)30(26(15-22)36-42(40,41)11-5-2)34-17-19-7-9-21(10-8-19)31(38)39/h7-10,14-15,20,23,28,34,36H,4-6,11-13,17H2,1-3H3,(H,38,39)
InChIKeyPLNCXBZFGNLSOQ-UHFFFAOYSA-N
XLogP6.64
TPSA148.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]benzoic acid?
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]benzoic acid (CID 91387414) 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]benzoic acid.
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]benzoic acid?
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]benzoic acid is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(NCc2ccc(C(=O)O)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]benzoic acid?
The InChIKey is PLNCXBZFGNLSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN4O5S/c1-4-6-20-12-25-29(27(37)13-20)28(23(16-33)18(3)35-25)22-14-24(32)30(26(15-22)36-42(40,41)11-5-2)34-17-19-7-9-21(10-8-19)31(38)39/h7-10,14-15,20,23,28,34,36H,4-6,11-13,17H2,1-3H3,(H,38,39).
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]benzoic acid?
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]benzoic acid has a molecular weight of 655.62 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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]benzoic acid is sourced from PubChem (CID 91387414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).