Compound Summary for: CID 53180682

Molecular Formula: C23H24N4O2   Molecular Weight: 388.46226   InChIKey: DUNKQKGOZNFAAF-UHFFFAOYSA-N
Compound Information
CID 53180682
Create Date: 2011-06-22
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 388.46226 [g/mol]
Molecular FormulaC23H24N4O2
XLogP3-AA3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass388.189926
MonoIsotopic Mass388.189926
Topological Polar Surface Area66.5
Heavy Atom Count29
Formal Charge0
Complexity517
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 Count2
Feature 3D Donor Count2
Feature 3D Cation Count2
Feature 3D Ring Count4
Effective Rotor Count7.2
Conformer Sampling RMSD0.8
CID Conformer Count170
Descriptors
IUPAC NameN-(4-methoxyphenyl)-2-(3-phenylpiperazin-1-yl)pyridine-4-carboxamide
InChIInChI=1S/C23H24N4O2/c1-29-20-9-7-19(8-10-20)26-23(28)18-11-12-25-22(15-18)27-14-13-24-21(16-27)17-5-3-2-4-6-17/h2-12,15,21,24H,13-14,16H2,1H3,(H,26,28)
InChIKeyDUNKQKGOZNFAAF-UHFFFAOYSA-N
Canonical SMILESCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCNC(C3)C4=CC=CC=C4
Isomeric SMILESCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCNC(C3)C4=CC=CC=C4
Old Version Substance Information