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SummaryGeometryRelated PDB entries

A1CLL

Summary
Name:(7M)-8-methyl-1'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]methyl}-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine]
Formula:C31 H39 N5 O
Formal charge:0
Formula weight:497.674 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(7M)-8-methyl-1'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]methyl}-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine]
OpenEye OEToolkits3.1.0.08-methyl-1'-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]methyl]-7-(2-methylpyridin-4-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CN1CCN(CC1)c1ccc(nc1)CN1CCC2(CC1)CCc1ccc(c3ccnc(C)c3)c(C)c1O2
InChIInChI1.06InChI=1S/C31H39N5O/c1-23-20-26(9-13-32-23)29-7-4-25-8-10-31(37-30(25)24(29)2)11-14-35(15-12-31)22-27-5-6-28(21-33-27)36-18-16-34(3)17-19-36/h4-7,9,13,20-21H,8,10-12,14-19,22H2,1-3H3
InChIKeyInChI1.06ZTGXWRPQUDBLTI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(CN3CCC4(CC3)CCc5ccc(c(C)c5O4)c6ccnc(C)c6)nc2
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(CN3CCC4(CC3)CCc5ccc(c(C)c5O4)c6ccnc(C)c6)nc2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5ccc(cn5)N6CCN(CC6)C
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5ccc(cn5)N6CCN(CC6)C

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PDB entries from 2026-03-25

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