Structural Complex
Chemical ID: A1CSR
IUPAC Name: 3-(4-chlorophenoxy)-N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[(pyridin-4-yl)methyl]propanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(COc1ccccc1)N[C@H]1CC[C@H](N(Cc2ccncc2)C(=O)CCOc2ccccc2)CC1
InChI: InChI=1S/C29H33N3O4/c33-28(22-36-27-9-5-2-6-10-27)31-24-11-13-25(14-12-24)32(21-23-15-18-30-19-16-23)29(34)17-20-35-26-7-3-1-4-8-26/h1-10,15-16,18-19,24-25H,11-14,17,20-22H2,(H,31,33)/t24-,25-
InChI Key: AWSNIDJRCYWFJA-SOAUALDESA-N
Physiochemical Descriptor:
Formula: C29 H31 Cl2 N3 O4
Molecular weight: 556.480
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 3-(4-chlorophenoxy)-N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[(pyridin-4-yl)methyl]propanamide
OpenEye OEToolkits 3.1.0.0 3-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]-~{N}-(pyridin-4-ylmethyl)propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Clc1ccc(cc1)OCC(=O)NC1CCC(CC1)N(Cc1ccncc1)C(=O)CCOc1ccc(Cl)cc1
InChI InChI 1.06 InChI=1S/C29H31Cl2N3O4/c30-22-1-9-26(10-2-22)37-18-15-29(36)34(19-21-13-16-32-17-14-21)25-7-5-24(6-8-25)33-28(35)20-38-27-11-3-23(31)4-12-27/h1-4,9-14,16-17,24-25H,5-8,15,18-20H2,(H,33,35)/t24-,25-
InChIKey InChI 1.06 ZSKCSXHRUVZRGU-SOAUALDESA-N
SMILES_CANONICAL CACTVS 3.385 Clc1ccc(OCCC(=O)N(Cc2ccncc2)[C@H]3CC[C@@H](CC3)NC(=O)COc4ccc(Cl)cc4)cc1
SMILES CACTVS 3.385 Clc1ccc(OCCC(=O)N(Cc2ccncc2)[CH]3CC[CH](CC3)NC(=O)COc4ccc(Cl)cc4)cc1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(ccc1OCCC(=O)N(Cc2ccncc2)C3CCC(CC3)NC(=O)COc4ccc(cc4)Cl)Cl
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1OCCC(=O)N(Cc2ccncc2)C3CCC(CC3)NC(=O)COc4ccc(cc4)Cl)Cl
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