N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide

C36H33Cl2N3O9S — CID 163093819

IUPACN-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCCn2c(=O)c(=O)[nH]c3cc(Cl)ccc32)c2ccc(SC)cc2)C(=O)CC1C
InChIInChI=1S/C36H33Cl2N3O9S/c1-17-13-24(42)28(32(44)36(17)33(45)29-25(48-2)16-26(49-3)30(38)31(29)50-36)21(18-5-8-20(51-4)9-6-18)15-27(43)39-11-12-41-23-10-7-19(37)14-22(23)40-34(46)35(41)47/h5-10,14,16-17,21,44H,11-13,15H2,1-4H3,(H,39,43)(H,40,46)
InChIKeyWRAZADHJAJXVFS-UHFFFAOYSA-N
MW754.64 g/mol
LogP5.46
Rot. Bonds10

About N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide

N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 163093819) has the molecular formula C36H33Cl2N3O9S and a molecular weight of 754.64 g/mol. Its IUPAC name is N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide
PubChem CID163093819
Molecular FormulaC36H33Cl2N3O9S
Molecular Weight754.64 g/mol
Exact Mass753.13
IUPAC NameN-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCCn2c(=O)c(=O)[nH]c3cc(Cl)ccc32)c2ccc(SC)cc2)C(=O)CC1C
InChIInChI=1S/C36H33Cl2N3O9S/c1-17-13-24(42)28(32(44)36(17)33(45)29-25(48-2)16-26(49-3)30(38)31(29)50-36)21(18-5-8-20(51-4)9-6-18)15-27(43)39-11-12-41-23-10-7-19(37)14-22(23)40-34(46)35(41)47/h5-10,14,16-17,21,44H,11-13,15H2,1-4H3,(H,39,43)(H,40,46)
InChIKeyWRAZADHJAJXVFS-UHFFFAOYSA-N
XLogP5.46
TPSA166.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.64
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide 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 N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide (CID 163093819) is N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCCn2c(=O)c(=O)[nH]c3cc(Cl)ccc32)c2ccc(SC)cc2)C(=O)CC1C.
What is the InChIKey of N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide?
The InChIKey is WRAZADHJAJXVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2N3O9S/c1-17-13-24(42)28(32(44)36(17)33(45)29-25(48-2)16-26(49-3)30(38)31(29)50-36)21(18-5-8-20(51-4)9-6-18)15-27(43)39-11-12-41-23-10-7-19(37)14-22(23)40-34(46)35(41)47/h5-10,14,16-17,21,44H,11-13,15H2,1-4H3,(H,39,43)(H,40,46).
What are the key properties of N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide?
N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 754.64 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 163093819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).