Compound Summary for: CID 56660897

Molecular Formula: C24H28N4O3   Molecular Weight: 420.50412   InChIKey: URNYTFMHOBGYHV-UHFFFAOYSA-N
Compound Information
CID 56660897
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 420.50412 [g/mol]
Molecular FormulaC24H28N4O3
XLogP3-AA2.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count8
Exact Mass420.216141
MonoIsotopic Mass420.216141
Topological Polar Surface Area82.1
Heavy Atom Count31
Formal Charge0
Complexity682
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 Count1
Feature 3D Ring Count3
Effective Rotor Count10
Conformer Sampling RMSD1
CID Conformer Count462
Descriptors
IUPAC NameN,N-diethyl-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanamide
InChIInChI=1S/C24H28N4O3/c1-4-27(5-2)24(31)20(15-18-11-7-6-8-12-18)26-22(29)16-28-21-14-10-9-13-19(21)25-17(3)23(28)30/h6-14,20H,4-5,15-16H2,1-3H3,(H,26,29)
InChIKeyURNYTFMHOBGYHV-UHFFFAOYSA-N
Canonical SMILESCCN(CC)C(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C
Isomeric SMILESCCN(CC)C(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C
Old Version Substance Information