N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide

C37H33N5O6S — CID 135781191

IUPACN-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/NC(=O)c3ccc(COc4cccc5cccnc45)cc3)c3ccccc3c2=O)c1
InChIInChI=1S/C37H33N5O6S/c1-3-41(4-2)49(46,47)29-13-8-12-28(22-29)42-36(44)31-15-6-5-14-30(31)32(37(42)45)23-39-40-35(43)27-19-17-25(18-20-27)24-48-33-16-7-10-26-11-9-21-38-34(26)33/h5-23,45H,3-4,24H2,1-2H3,(H,40,43)/b39-23+
InChIKeyZZBRBBFXNIBLAP-JRZNSJKLSA-N
MW675.77 g/mol
LogP5.62
Rot. Bonds11

About N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide

N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide (PubChem CID 135781191) has the molecular formula C37H33N5O6S and a molecular weight of 675.77 g/mol. Its IUPAC name is N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
PubChem CID135781191
Molecular FormulaC37H33N5O6S
Molecular Weight675.77 g/mol
Exact Mass675.22
IUPAC NameN-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/NC(=O)c3ccc(COc4cccc5cccnc45)cc3)c3ccccc3c2=O)c1
InChIInChI=1S/C37H33N5O6S/c1-3-41(4-2)49(46,47)29-13-8-12-28(22-29)42-36(44)31-15-6-5-14-30(31)32(37(42)45)23-39-40-35(43)27-19-17-25(18-20-27)24-48-33-16-7-10-26-11-9-21-38-34(26)33/h5-23,45H,3-4,24H2,1-2H3,(H,40,43)/b39-23+
InChIKeyZZBRBBFXNIBLAP-JRZNSJKLSA-N
XLogP5.62
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 135432466
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443
N-[(2,3-dihydroxyphenyl)methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
CID 2368203
N-[(4-octoxyphenyl)methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
CID 3994710
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
CID 6072663
3-[4-[(E)-4,5-dihydro-1,3-thiazol-2-yliminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
CID 135608074
3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
CID 135709405
N-[(E)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030148
N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126023683
ethyl 2-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135606867
3-[[2-(3,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N,N-diethylbenzenesulfonamide
CID 4610801
N-[[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]methylideneamino]-4-phenylbenzamide
CID 5128640

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide?
The IUPAC name of N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide (CID 135781191) is N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide.
What is the SMILES notation for N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide?
The canonical SMILES for N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(-n2c(O)c(/C=N/NC(=O)c3ccc(COc4cccc5cccnc45)cc3)c3ccccc3c2=O)c1.
What is the InChIKey of N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide?
The InChIKey is ZZBRBBFXNIBLAP-JRZNSJKLSA-N. The full InChI is InChI=1S/C37H33N5O6S/c1-3-41(4-2)49(46,47)29-13-8-12-28(22-29)42-36(44)31-15-6-5-14-30(31)32(37(42)45)23-39-40-35(43)27-19-17-25(18-20-27)24-48-33-16-7-10-26-11-9-21-38-34(26)33/h5-23,45H,3-4,24H2,1-2H3,(H,40,43)/b39-23+.
What are the key properties of N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide?
N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide has a molecular weight of 675.77 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide is sourced from PubChem (CID 135781191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).