Compound Summary for: CID 56674444

Molecular Formula: C25H23N5O3   Molecular Weight: 441.48182   InChIKey: PBFATXRYSNBSSV-UHFFFAOYSA-N
Compound Information
CID 56674444
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 441.48182 [g/mol]
Molecular FormulaC25H23N5O3
XLogP3-AA2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Exact Mass441.18009
MonoIsotopic Mass441.18009
Topological Polar Surface Area104
Heavy Atom Count33
Formal Charge0
Complexity748
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 Count5
Feature 3D Donor Count2
Feature 3D Ring Count4
Effective Rotor Count9
Conformer Sampling RMSD1.4
CID Conformer Count168
Descriptors
IUPAC Name2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenyl-N-pyridin-3-ylpropanamide
InChIInChI=1S/C25H23N5O3/c1-17-25(33)30(22-12-6-5-11-20(22)27-17)16-23(31)29-21(14-18-8-3-2-4-9-18)24(32)28-19-10-7-13-26-15-19/h2-13,15,21H,14,16H2,1H3,(H,28,32)(H,29,31)
InChIKeyPBFATXRYSNBSSV-UHFFFAOYSA-N
Canonical SMILESCC1=NC2=CC=CC=C2N(C1=O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CN=CC=C4
Isomeric SMILESCC1=NC2=CC=CC=C2N(C1=O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CN=CC=C4
Old Version Substance Information