70290662 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 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 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 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 17 18 18 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 30 30 31 31 32 32 33 13 19 10 11 40 13 14 15 12 47 48 19 24 55 27 29 9 11 12 34 10 35 36 13 37 38 39 41 42 16 43 44 17 45 46 18 49 50 19 51 52 20 21 22 53 23 54 25 56 25 57 26 27 58 28 59 60 29 30 31 32 61 33 62 33 63 64 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 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 8 9 11 12 34 3 1 10 3 9 13 37 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 62 63 64 10.7282 7.2641 11.6988 9.8622 14.7592 6.3981 4.666 13.1769 12.5078 11.5942 12.6769 14.1714 10.7282 9.8622 8.9962 8.9962 8.1301 8.9962 7.2641 9.8622 8.1301 9.8622 8.1301 5.5321 8.9962 4.666 5.5321 3.8 3.8 2.9061 2.9061 2 2 13.5146 12.1978 13.0094 11.0743 13.2433 12.4853 11.238 14.0005 14.7287 10.4728 10.0742 8.5976 9.3947 15.3758 14.507 8.3856 8.7841 8.5287 7.7316 10.3991 7.5932 6.3981 10.3991 7.5932 8.9962 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -2.7327 -2.7327 -0.2381 -1.2327 -0.1918 -1.2327 -3.2327 -0.8963 -1.6394 -1.2327 -0.0302 -1.0008 -1.7327 -0.2327 -1.7327 0.2673 -1.2327 1.2673 -1.7327 1.7673 1.7673 2.7673 2.7673 -1.7327 3.2673 -1.2327 -2.7327 -1.7327 -2.7327 -1.198 -3.2673 -1.7118 -2.7535 -0.3763 -2.1763 -2.0038 -0.895 0.2219 0.5594 0.1767 -1.5968 -1.2726 -0.3403 0.3499 -2.2076 -2.2076 -0.2566 0.3746 0.375 -0.3153 -0.7577 -0.7577 1.4573 1.4573 -0.6127 3.0773 3.0773 3.8873 -0.6127 -3.0427 -0.578 -3.8873 -1.3998 -3.0656 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 18 18 20 21 22 23 24 24 26 28 28 29 30 31 32 27 29 12 13 20 21 22 23 25 25 26 27 28 29 30 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 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 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 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000D28C19E043CC0F3C81000A8033577540082802031122008D8A1B874980860FAC0D1B1942008609600C8C8071881800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(aminomethyl)-N-[3-oxo-3-(3-quinolylamino)propyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(aminomethyl)-N-[3-oxo-3-(3-quinolinylamino)propyl]-N-(2-phenylethyl)-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(aminomethyl)-<I>N</I>-[3-oxo-3-(quinolin-3-ylamino)propyl]-<I>N</I>-(2-phenylethyl)pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(aminomethyl)-N-[3-oxo-3-(quinolin-3-ylamino)propyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(aminomethyl)-N-[3-oxidanylidene-3-(quinolin-3-ylamino)propyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(aminomethyl)-N-[3-keto-3-(3-quinolylamino)propyl]-N-phenethyl-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H31N5O2/c27-16-20-14-24(28-17-20)26(33)31(12-10-19-6-2-1-3-7-19)13-11-25(32)30-22-15-21-8-4-5-9-23(21)29-18-22/h1-9,15,18,20,24,28H,10-14,16-17,27H2,(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJYFGKUABHRBQU-UHFFFAOYSA-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 2021.05.07 445.24777525 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H31N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CNC1C(=O)N(CCC2=CC=CC=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CNC1C(=O)N(CCC2=CC=CC=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.24777525 33 2 0 2 0 0 0 0 1 -1