Compound Summary for: CID 56667536

Molecular Formula: C27H26N4O3   Molecular Weight: 454.52034   InChIKey: XEMUADJVHGUZBQ-UHFFFAOYSA-N
Compound Information
CID 56667536
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 454.52034 [g/mol]
Molecular FormulaC27H26N4O3
XLogP3-AA3.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Exact Mass454.200491
MonoIsotopic Mass454.200491
Topological Polar Surface Area90.9
Heavy Atom Count34
Formal Charge0
Complexity776
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 Ring Count4
Effective Rotor Count9
Conformer Sampling RMSD1.4
CID Conformer Count199
Descriptors
IUPAC Name2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-N-(2-methylphenyl)-3-phenylpropanamide
InChIInChI=1S/C27H26N4O3/c1-18-10-6-7-13-21(18)30-26(33)23(16-20-11-4-3-5-12-20)29-25(32)17-31-24-15-9-8-14-22(24)28-19(2)27(31)34/h3-15,23H,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyXEMUADJVHGUZBQ-UHFFFAOYSA-N
Canonical SMILESCC1=CC=CC=C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN3C4=CC=CC=C4N=C(C3=O)C
Isomeric SMILESCC1=CC=CC=C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CN3C4=CC=CC=C4N=C(C3=O)C
Old Version Substance Information