Compound Summary for: CID 6028204

Molecular Formula: C23H27N3O4   Molecular Weight: 409.47818   InChIKey: JILNJMGHFSGFAD-HMMYKYKNSA-N
Compound Information
CID 6028204
Create Date: 2005-09-13
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 409.47818 [g/mol]
Molecular FormulaC23H27N3O4
XLogP3-AA2.4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Exact Mass409.200156
MonoIsotopic Mass409.200156
Topological Polar Surface Area91.6
Heavy Atom Count30
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Donor Count2
Feature 3D Ring Count3
Effective Rotor Count10.8
Conformer Sampling RMSD1.4
CID Conformer Count67
Descriptors
IUPAC NameN-[(E)-1-(furan-2-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide
InChIInChI=1S/C23H27N3O4/c1-16-8-9-18(14-17(16)2)22(28)25-20(15-19-6-4-13-30-19)23(29)24-10-5-12-26-11-3-7-21(26)27/h4,6,8-9,13-15H,3,5,7,10-12H2,1-2H3,(H,24,29)(H,25,28)/b20-15+
InChIKeyJILNJMGHFSGFAD-HMMYKYKNSA-N
Canonical SMILESCC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCN3CCCC3=O)C
Isomeric SMILESCC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCCCN3CCCC3=O)C
Old Version Substance Information