Compound Summary for: CID 56690390

Molecular Formula: C28H30N4O2   Molecular Weight: 454.5634   InChIKey: ITQMNAGKQOWKTE-UHFFFAOYSA-N
Compound Information
CID 56690390
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 454.5634 [g/mol]
Molecular FormulaC28H30N4O2
XLogP3-AA5.8
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count7
Exact Mass454.236876
MonoIsotopic Mass454.236876
Topological Polar Surface Area50.7
Heavy Atom Count34
Formal Charge0
Complexity601
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Cation Count3
Feature 3D Ring Count5
Effective Rotor Count8.2
Conformer Sampling RMSD1
CID Conformer Count69
Descriptors
IUPAC Name6,7-dimethoxy-2-(2-phenylethyl)-4-(4-phenylpiperazin-1-yl)quinazoline
InChIInChI=1S/C28H30N4O2/c1-33-25-19-23-24(20-26(25)34-2)29-27(14-13-21-9-5-3-6-10-21)30-28(23)32-17-15-31(16-18-32)22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3
InChIKeyITQMNAGKQOWKTE-UHFFFAOYSA-N
Canonical SMILESCOC1=C(C=C2C(=C1)C(=NC(=N2)CCC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5)OC
Isomeric SMILESCOC1=C(C=C2C(=C1)C(=NC(=N2)CCC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5)OC
Old Version Substance Information