69911193 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 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 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 5 5 6 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 10 7 33 34 10 13 35 19 20 26 27 7 8 28 29 10 30 9 31 32 11 12 14 36 15 37 16 19 17 38 17 39 18 40 41 20 21 42 43 22 44 23 45 24 25 26 46 27 47 48 49 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 7 2 6 10 30 1 1 21 18 44 22 23 45 3 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 8.0622 8.0622 6.3301 7.1962 2 6.3301 7.1962 6.3301 5.4641 7.1962 5.4641 4.5981 6.3301 4.5981 3.732 5.4641 3.732 5.4641 7.1962 6.3301 4.5981 4.5981 3.732 2.866 3.732 2 2.866 5.7196 6.1181 7.7331 6.9407 6.5422 8.0622 8.5991 5.7932 6.001 4.5981 4.5981 3.1951 4.9272 3.1951 7.7331 6.3301 4.0611 5.135 2.866 4.269 1.4631 2.866 0.5 2.5 0.5 -2 -5 2.5 2 3.5 4 1 5 3.5 -0.5 5.5 4 -1 5 -2 -1 -2.5 -2.5 -3.5 -4 -3.5 -5 -4 -5.5 2.6077 1.9174 1.69 3.3923 4.0826 3.12 2.19 0.81 5.31 2.88 6.12 3.69 -0.69 5.31 -0.69 -3.12 -2.19 -3.81 -2.88 -5.31 -3.69 -6.12 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 4 4 5 5 7 9 9 11 12 13 13 14 15 16 18 21 23 23 24 25 19 20 26 27 2 11 12 14 15 16 19 17 17 18 20 22 24 25 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C588000000000000001F000001E00100000000C28C19A043CC092C81000A8023577540082802031122008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-4-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-4-phenyl-<I>N</I>-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-3-yl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-4-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N4O/c23-21(9-8-17-4-2-1-3-5-17)22(27)26-20-14-19(15-25-16-20)7-6-18-10-12-24-13-11-18/h1-7,10-16,21H,8-9,23H2,(H,26,27)/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCJKRIDBZYPQBN-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.17936134 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC[C@@H](C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.17936134 27 1 1 0 1 0 1 0 1 -1