70286693 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 8 8 7 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 29 29 30 30 31 31 32 13 18 10 11 39 13 14 42 12 45 46 18 21 52 27 28 9 11 12 33 10 34 35 13 36 37 38 40 41 15 43 44 16 47 48 17 18 49 19 20 22 50 23 51 25 27 24 53 24 54 55 26 56 28 29 57 30 31 58 32 59 32 60 61 2 2 1 1 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 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 8 9 12 11 33 2 1 10 3 9 13 36 1 1 16 15 17 18 49 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 50 51 52 53 54 55 56 57 58 59 60 61 10.7282 7.2641 9.0532 8.9962 10.5432 6.3981 4.666 10.3622 10.6712 9.8622 9.3622 10.95 9.8622 8.9962 8.1301 8.1301 8.9962 7.2641 8.9962 9.8622 5.5321 9.8622 10.7282 10.7282 4.666 3.8 5.5321 3.8 2.9061 2.9061 2 2 10.0807 10.9812 11.2376 9.3098 9.427 8.7557 8.4635 11.3807 11.464 8.4592 9.2082 9.6067 10.9077 9.9266 7.9181 7.5196 7.5932 8.4592 9.8622 6.3981 9.8622 11.2651 11.2651 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -0.3642 -4.3642 1.7236 -0.3642 4.3972 -2.8642 -4.8642 2.6747 1.7236 1.1358 2.6747 3.4837 0.1358 -1.3642 -1.8642 -2.8642 -3.3642 -3.3642 -4.3642 -2.8642 -3.3642 -4.8642 -3.3642 -4.3642 -2.8642 -3.3642 -4.3642 -4.3642 -2.8295 -4.8988 -3.3434 -4.385 3.2271 1.1867 1.9758 0.8544 3.2913 2.8036 1.532 3.0377 3.8304 -0.0542 -1.9468 -1.2565 4.8988 4.462 -1.2816 -1.9718 -2.5542 -4.6742 -2.2442 -2.2442 -5.4842 -3.0542 -4.6742 -2.2442 -4.6742 -2.2096 -5.5188 -3.0313 -4.697 8 8 6 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 16 17 17 19 20 21 21 22 23 25 26 26 28 29 30 31 27 28 12 13 15 19 20 22 23 25 27 24 24 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000D28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C0D5B1942008609600C8C8071C89C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(aminomethyl)-N-[4-oxo-3-phenyl-4-(3-quinolylamino)butyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(aminomethyl)-N-[4-oxo-3-phenyl-4-(3-quinolinylamino)butyl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,4<I>S</I>)-4-(aminomethyl)-<I>N</I>-[4-oxo-3-phenyl-4-(quinolin-3-ylamino)butyl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(aminomethyl)-N-[4-oxo-3-phenyl-4-(quinolin-3-ylamino)butyl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(aminomethyl)-N-[4-oxidanylidene-3-phenyl-4-(quinolin-3-ylamino)butyl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-4-(aminomethyl)-N-[4-keto-3-phenyl-4-(3-quinolylamino)butyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29N5O2/c26-14-17-12-23(28-15-17)25(32)27-11-10-21(18-6-2-1-3-7-18)24(31)30-20-13-19-8-4-5-9-22(19)29-16-20/h1-9,13,16-17,21,23,28H,10-12,14-15,26H2,(H,27,32)(H,30,31)/t17-,21?,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OIINIEROXLUDOG-HLLJGLMDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.23212518 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CNC1C(=O)NCCC(C2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H](CN[C@@H]1C(=O)NCCC(C2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.23212518 32 3 2 1 0 0 0 0 1 -1