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SummaryGeometryRelated PDB entries

XRZ

Summary
Name:N-[(3-chloro-4-cyanophenyl)methyl]-2-{6-[1-(methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3(4H)-yl}-N-methylacetamide
Formula:C27 H28 Cl N5 O4
Formal charge:0
Formula weight:521.995 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(3-chloro-4-cyanophenyl)methyl]-2-{6-[1-(methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3(4H)-yl}-N-methylacetamide
OpenEye OEToolkits2.0.7~{N}-[(3-chloranyl-4-cyano-phenyl)methyl]-2-[6-[1-(2-methoxyethanoyl)piperidin-4-yl]-4-oxidanylidene-quinazolin-3-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(COC)N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C(=O)c2c1
InChIInChI1.06InChI=1S/C27H28ClN5O4/c1-31(14-18-3-4-21(13-29)23(28)11-18)25(34)15-33-17-30-24-6-5-20(12-22(24)27(33)36)19-7-9-32(10-8-19)26(35)16-37-2/h3-6,11-12,17,19H,7-10,14-16H2,1-2H3
InChIKeyInChI1.06CSGIAQJITLUEOL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCC(=O)N1CCC(CC1)c2ccc3N=CN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c3c2
SMILESCACTVS3.385COCC(=O)N1CCC(CC1)c2ccc3N=CN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c3c2
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)COC
SMILESOpenEye OEToolkits2.0.7CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)COC

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PDB entries from 2026-02-18

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