Compound Summary for: CID 56661336

Molecular Formula: C23H26N4O3   Molecular Weight: 406.47754   InChIKey: GJXOTLMPBXLRJB-UHFFFAOYSA-N
Compound Information
CID 56661336
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 406.47754 [g/mol]
Molecular FormulaC23H26N4O3
XLogP3-AA2.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Exact Mass406.200491
MonoIsotopic Mass406.200491
Topological Polar Surface Area90.9
Heavy Atom Count30
Formal Charge0
Complexity657
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Donor Count2
Feature 3D Hydrophobe Count1
Feature 3D Ring Count3
Effective Rotor Count10
Conformer Sampling RMSD1.2
CID Conformer Count225
Descriptors
IUPAC Name2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
InChIInChI=1S/C23H26N4O3/c1-3-13-24-22(29)19(14-17-9-5-4-6-10-17)26-21(28)15-27-20-12-8-7-11-18(20)25-16(2)23(27)30/h4-12,19H,3,13-15H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyGJXOTLMPBXLRJB-UHFFFAOYSA-N
Canonical SMILESCCCNC(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C
Isomeric SMILESCCCNC(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C
Old Version Substance Information