Structural Complex
Chemical ID: A1J83
IUPAC Name: ~{N}-[2-[(1~{R},2~{S})-2-[[(2~{S},5~{S})-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-6-methoxy-1~{H}-indole-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC[C@H]1C[C@@H]1CN1CCO[C@@H](c2cccnc2)C1)c1cc2ccccc2[nH]1
InChI: InChI=1S/C24H28N4O2/c29-24(22-13-18-4-1-2-6-21(18)27-22)26-9-7-17-12-20(17)15-28-10-11-30-23(16-28)19-5-3-8-25-14-19/h1-6,8,13-14,17,20,23,27H,7,9-12,15-16H2,(H,26,29)/t17-,20+,23+/m0/s1
InChI Key: SFCHRFYIPIQGST-XTQVGHSUSA-N
Physiochemical Descriptor:
Formula: C26 H33 N5 O3
Molecular weight: 463.572
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[2-[(1~{R},2~{S})-2-[[(2~{S},5~{S})-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-6-methoxy-1~{H}-indole-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H33N5O3/c1-16-15-34-24(19-4-6-25(27)29-12-19)14-31(16)13-20-9-17(20)7-8-28-26(32)23-10-18-3-5-21(33-2)11-22(18)30-23/h3-6,10-12,16-17,20,24,30H,7-9,13-15H2,1-2H3,(H2,27,29)(H,28,32)/t16-,17-,20+,24+/m0/s1
InChIKey InChI 1.06 JVRHWGJDTZIAGM-FSCJKDELSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2cc([nH]c2c1)C(=O)NCC[C@H]3C[C@@H]3CN4C[C@@H](OC[C@@H]4C)c5ccc(N)nc5
SMILES CACTVS 3.385 COc1ccc2cc([nH]c2c1)C(=O)NCC[CH]3C[CH]3CN4C[CH](OC[CH]4C)c5ccc(N)nc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1CO[C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3cc4ccc(cc4[nH]3)OC)c5ccc(nc5)N
SMILES OpenEye OEToolkits 2.0.7 CC1COC(CN1CC2CC2CCNC(=O)c3cc4ccc(cc4[nH]3)OC)c5ccc(nc5)N
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