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SummaryGeometryRelated PDB entries

A1CLO

Summary
Name:(7M)-8-methyl-7-(2-methylpyridin-4-yl)-1'-{[(6P)-6-(1H-pyrazol-5-yl)pyridin-2-yl]methyl}-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine]
Formula:C29 H31 N5 O
Formal charge:0
Formula weight:465.589 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(7M)-8-methyl-7-(2-methylpyridin-4-yl)-1'-{[(6P)-6-(1H-pyrazol-5-yl)pyridin-2-yl]methyl}-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine]
OpenEye OEToolkits3.1.0.08-methyl-7-(2-methylpyridin-4-yl)-1'-[[6-(1~{H}-pyrazol-5-yl)pyridin-2-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cc1nccc(c1)c1ccc2CCC3(CCN(CC3)Cc3cccc(n3)c3ccn[NH]3)Oc2c1C
InChIInChI1.06InChI=1S/C29H31N5O/c1-20-18-23(9-14-30-20)25-7-6-22-8-11-29(35-28(22)21(25)2)12-16-34(17-13-29)19-24-4-3-5-26(32-24)27-10-15-31-33-27/h3-7,9-10,14-15,18H,8,11-13,16-17,19H2,1-2H3,(H,31,33)
InChIKeyInChI1.06JXRJHYKIUAGFBT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5cccc(n5)c6[nH]ncc6)Oc3c2C
SMILESCACTVS3.385Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5cccc(n5)c6[nH]ncc6)Oc3c2C
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5cccc(n5)c6ccn[nH]6
SMILESOpenEye OEToolkits3.1.0.0Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5cccc(n5)c6ccn[nH]6

250835

PDB entries from 2026-03-18

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