Compound Summary for: CID 56697190

Molecular Formula: C25H30N4O2   Molecular Weight: 418.5313   InChIKey: UQEUQSZWRDMAHT-UHFFFAOYSA-N
Compound Information
CID 56697190
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 418.5313 [g/mol]
Molecular FormulaC25H30N4O2
XLogP3-AA5.2
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass418.236876
MonoIsotopic Mass418.236876
Topological Polar Surface Area50.7
Heavy Atom Count31
Formal Charge0
Complexity558
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 Count7.2
Conformer Sampling RMSD1
CID Conformer Count40
Descriptors
IUPAC Name2-cyclopentyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline
InChIInChI=1S/C25H30N4O2/c1-30-22-16-20-21(17-23(22)31-2)26-24(18-8-6-7-9-18)27-25(20)29-14-12-28(13-15-29)19-10-4-3-5-11-19/h3-5,10-11,16-18H,6-9,12-15H2,1-2H3
InChIKeyUQEUQSZWRDMAHT-UHFFFAOYSA-N
Canonical SMILESCOC1=C(C=C2C(=C1)C(=NC(=N2)C3CCCC3)N4CCN(CC4)C5=CC=CC=C5)OC
Isomeric SMILESCOC1=C(C=C2C(=C1)C(=NC(=N2)C3CCCC3)N4CCN(CC4)C5=CC=CC=C5)OC
Old Version Substance Information