70176060 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 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 30 31 31 32 13 17 10 11 39 13 14 42 12 44 45 17 19 50 28 32 9 11 12 33 10 34 35 13 36 37 38 40 41 15 17 43 16 46 47 18 48 49 20 21 22 23 24 51 25 52 26 53 29 54 27 55 27 56 28 30 57 29 58 31 59 32 60 61 2 2 1 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 8 9 11 12 33 1 1 10 3 9 13 36 1 1 14 4 17 15 43 2 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 6.6476 9.2457 5.6771 7.5136 2.6166 10.1117 13.6037 4.1989 4.868 5.7816 4.6989 3.2044 6.6476 8.3797 8.3797 7.5136 9.2457 7.5136 10.9777 6.6476 8.3797 11.8438 10.9777 6.6476 8.3797 12.7098 7.5136 12.7098 11.8438 13.6037 14.5098 14.5098 3.9767 5.178 4.3665 6.3016 4.1325 4.8905 6.1378 3.3753 2.6471 7.5136 8.3797 2 2.8688 8.9902 8.5917 6.9031 7.3016 10.1117 6.1107 8.9166 11.8438 10.4408 6.1107 8.9166 7.5136 11.8438 13.5966 15.0455 15.0455 -0.1964 -2.6963 -2.6909 -1.6964 -2.7372 -1.1964 -3.231 -2.0328 -1.2896 -1.6964 -2.8988 -1.9282 -1.1964 -1.1964 -0.1964 0.3036 -1.6964 1.3036 -1.6964 1.8036 1.8036 -1.1964 -2.6963 2.8037 2.8037 -1.6964 3.3036 -2.6963 -3.1963 -1.1617 -1.6755 -2.7172 -1.4539 -0.7527 -0.9252 -2.034 -3.151 -3.4884 -3.1057 -1.3322 -1.6564 -2.3164 -1.8164 -2.6724 -3.3036 -0.304 0.3863 0.4113 -0.279 -0.5764 1.4936 1.4936 -0.5764 -3.0064 3.1136 3.1136 3.9236 -3.8164 -0.5417 -1.3635 -3.0292 8 8 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 14 18 18 19 19 20 21 22 23 24 25 26 26 28 30 31 28 32 12 13 4 20 21 22 23 24 25 26 29 27 27 28 30 29 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000D28C19E043CC0F2C81000A8033577540082802031022008D8A1B864980860F2C0D1B1942008609600C8C8071889808E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(1R)-3-phenyl-1-(6-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(6-quinolinylamino)butan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>R</I>)-4-(aminomethyl)-<I>N</I>-[(2<I>R</I>)-1-oxo-4-phenyl-1-(quinolin-6-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-6-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(2R)-1-oxidanylidene-4-phenyl-1-(quinolin-6-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(aminomethyl)-N-[(1R)-3-phenyl-1-(6-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H29N5O2/c26-15-18-13-23(28-16-18)25(32)30-22(10-8-17-5-2-1-3-6-17)24(31)29-20-9-11-21-19(14-20)7-4-12-27-21/h1-7,9,11-12,14,18,22-23,28H,8,10,13,15-16,26H2,(H,29,31)(H,30,32)/t18-,22-,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MWHIVLDZWWNQPL-YSZBQJHXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.23212518 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H29N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(CNC1C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)N=CC=C4)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H](CN[C@@H]1C(=O)N[C@H](CCC2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)N=CC=C4)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.23212518 32 3 3 0 0 0 0 0 1 -1