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A1ABN

Summary
Name:(5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide
Formula:C18 H25 N3 O
Formal charge:0
Formula weight:299.411 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide
OpenEye OEToolkits2.0.7(7~{S},8~{R},8~{a}~{S})-2-(cyclopropylmethyl)-8-phenyl-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazine-7-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC(=O)C1CN2CCN(CC2C1c1ccccc1)CC1CC1
InChIInChI1.06InChI=1S/C18H25N3O/c19-18(22)15-11-21-9-8-20(10-13-6-7-13)12-16(21)17(15)14-4-2-1-3-5-14/h1-5,13,15-17H,6-12H2,(H2,19,22)/t15-,16-,17+/m1/s1
InChIKeyInChI1.06WOFJHRFOLYRTIS-ZACQAIPSSA-N
SMILES_CANONICALCACTVS3.385NC(=O)[C@@H]1CN2CCN(CC3CC3)C[C@@H]2[C@H]1c4ccccc4
SMILESCACTVS3.385NC(=O)[CH]1CN2CCN(CC3CC3)C[CH]2[CH]1c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)[C@H]2[C@@H](CN3[C@@H]2CN(CC3)CC4CC4)C(=O)N
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2C(CN3C2CN(CC3)CC4CC4)C(=O)N

224572

PDB entries from 2024-09-04

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