70335576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 23 23 23 24 24 25 25 25 26 26 27 28 28 29 22 11 23 57 8 58 59 22 25 62 27 29 7 9 10 30 8 31 32 13 22 11 33 34 14 35 36 15 37 16 17 18 38 16 39 40 15 41 42 43 44 45 46 19 47 48 20 49 50 21 51 52 21 53 54 55 56 24 60 61 26 27 63 64 65 28 66 67 29 68 69 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 6 7 10 9 30 2 1 8 3 7 13 22 1 1 11 2 9 15 37 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 8.9282 4.5981 6.6962 8.0622 2.866 6.3301 6.3301 7.1962 5.4641 7.1962 5.4641 9.1962 7.6962 7.1962 6.3301 8.6962 8.6962 10.1962 9.1962 10.6962 10.1962 8.0622 4.5981 3.732 8.9282 2.866 3.732 2 2 6.8671 6.1181 5.7196 5.252 4.8535 7.8067 7.4082 5.4641 9.5062 7.1135 7.8038 7.4082 7.8067 5.9316 6.7287 9.2788 8.5885 8.2212 8.2212 10.7788 10.0885 8.6135 9.3038 11.1711 11.1711 10.0885 10.7788 4.0611 6.0762 7.0062 4.8101 5.2087 7.5252 9.2382 9.4651 8.6182 2.866 4.269 1.4631 1.4631 2.25 -1.25 3.116 3.75 -4.25 0.75 1.75 2.25 0.25 0.25 -0.75 0.5179 1.384 -0.75 -1.25 1.384 -0.3481 0.5179 -1.2141 -0.3481 -1.2141 2.75 -2.25 -2.75 4.25 -2.25 -3.75 -2.75 -3.75 1.06 2.3326 1.6423 0.8326 0.1423 0.1423 0.8326 -1.37 1.0549 1.1719 0.7734 -1.3326 -0.6423 -1.725 -1.725 1.596 1.9946 0.0505 -0.7466 0.73 1.1285 -1.4262 -1.8247 -0.7466 0.0505 -1.8247 -1.4262 -0.94 3.116 3.653 -2.8326 -2.1423 4.06 3.7131 4.56 4.7869 -1.63 -4.06 -2.44 -4.06 8 8 5 6 5 8 8 8 8 5 5 6 8 11 24 24 26 28 27 29 7 3 2 26 27 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 493 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BA0000000000000000000000000000000000000003C6080000000000000018000001E00100000000DA8C19A043E8092C81000A8023177540082802031022008D8A1B864980860F2C0D191942008609200C8C8071888C08E00000000000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridylmethylamino)cyclohexyl]methyl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridinylmethylamino)cyclohexyl]methyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-amino-4-cyclohexyl-<I>N</I>-methyl-2-[[(1<I>S</I>,3<I>R</I>)-3-(pyridin-3-ylmethylamino)cyclohexyl]methyl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]methyl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-azanyl-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]methyl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridylmethylamino)cyclohexyl]methyl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H40N4O/c1-26-23(29)24(25,13-12-19-7-3-2-4-8-19)16-20-9-5-11-22(15-20)28-18-21-10-6-14-27-17-21/h6,10,14,17,19-20,22,28H,2-5,7-9,11-13,15-16,18,25H2,1H3,(H,26,29)/t20-,22+,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASGYZEQYZSLUMM-BGWNEDDSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.32021191 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H40N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C(CCC1CCCCC1)(CC2CCCC(C2)NCC3=CN=CC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)[C@@](CCC1CCCCC1)(C[C@H]2CCC[C@H](C2)NCC3=CN=CC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.32021191 29 3 3 0 0 0 0 0 1 -1