Structural Complex
Chemical ID: A1CT3
IUPAC Name: (2R)-1-[(3R,5S)-4-(chloroacetyl)-3,5-dimethylpiperazin-1-yl]-2-(4-chlorophenyl)-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethan-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cn[nH]c1)N1CCC([C@@H](C(=O)N2CCNCC2)c2ccccc2)CC1
InChI: InChI=1S/C21H27N5O2/c27-20(18-14-23-24-15-18)25-10-6-17(7-11-25)19(16-4-2-1-3-5-16)21(28)26-12-8-22-9-13-26/h1-5,14-15,17,19,22H,6-13H2,(H,23,24)/t19-/m0/s1
InChI Key: XSELAAMAWLBMIK-IBGZPJMESA-N
Physiochemical Descriptor:
Formula: C26 H33 Cl2 N5 O3
Molecular weight: 534.478
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2R)-1-[(3R,5S)-4-(chloroacetyl)-3,5-dimethylpiperazin-1-yl]-2-(4-chlorophenyl)-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethan-1-one
OpenEye OEToolkits 3.1.0.0 (2~{R})-1-[(3~{S},5~{R})-4-(2-chloranylethanoyl)-3,5-dimethyl-piperazin-1-yl]-2-(4-chlorophenyl)-2-[1-(1-methylpyrazol-4-yl)carbonylpiperidin-4-yl]ethanone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(N1CCC(CC1)C(c1ccc(Cl)cc1)C(=O)N1CC(C)N(C(=O)CCl)C(C)C1)c1cn(C)nc1
InChI InChI 1.06 InChI=1S/C26H33Cl2N5O3/c1-17-14-32(15-18(2)33(17)23(34)12-27)26(36)24(19-4-6-22(28)7-5-19)20-8-10-31(11-9-20)25(35)21-13-29-30(3)16-21/h4-7,13,16-18,20,24H,8-12,14-15H2,1-3H3/t17-,18+,24-/m0/s1
InChIKey InChI 1.06 KNAUJPUATJEHHU-RHGYRFJNSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CN(C[C@H](C)N1C(=O)CCl)C(=O)[C@H](C2CCN(CC2)C(=O)c3cnn(C)c3)c4ccc(Cl)cc4
SMILES CACTVS 3.385 C[CH]1CN(C[CH](C)N1C(=O)CCl)C(=O)[CH](C2CCN(CC2)C(=O)c3cnn(C)c3)c4ccc(Cl)cc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H]1CN(C[C@@H](N1C(=O)CCl)C)C(=O)[C@@H](c2ccc(cc2)Cl)C3CCN(CC3)C(=O)c4cnn(c4)C
SMILES OpenEye OEToolkits 3.1.0.0 CC1CN(CC(N1C(=O)CCl)C)C(=O)C(c2ccc(cc2)Cl)C3CCN(CC3)C(=O)c4cnn(c4)C
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