70290702 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 8 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 11 15 7 10 38 11 12 40 15 17 45 24 26 8 11 31 9 32 33 10 34 35 36 37 13 15 39 14 41 42 16 43 44 18 19 20 24 21 46 22 47 23 48 25 49 25 50 26 27 51 52 28 29 53 30 54 30 55 56 2 2 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 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 7 3 8 11 31 3 1 12 4 13 15 39 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 9.8622 7.2641 11.6418 8.9962 6.3981 4.666 10.7282 10.8327 11.8109 12.3109 9.8622 8.1301 8.1301 8.9962 7.2641 8.9962 5.5321 9.8622 8.1301 4.666 9.8622 8.1301 3.8 5.5321 8.9962 3.8 2.9061 2.9061 2 2 10.7607 10.2127 10.7679 11.6193 12.3773 12.8125 12.7257 11.7707 8.1301 8.9962 7.9181 7.5196 9.2082 9.6067 6.3981 10.3991 7.5932 4.666 10.3991 7.5932 6.069 8.9962 2.9132 2.9132 1.4643 1.4643 -0.2327 -2.7327 -1.3259 -1.7327 -1.2327 -3.2327 -1.7327 -2.7272 -2.9351 -2.0691 -1.2327 -1.2327 -0.2327 0.2673 -1.7327 1.2673 -1.7327 1.7673 1.7673 -1.2327 2.7673 2.7673 -1.7327 -2.7327 3.2673 -2.7327 -1.198 -3.2673 -1.7118 -2.7535 -1.1135 -2.7272 -3.3438 -3.5248 -3.1873 -2.4335 -1.6083 -0.7195 -1.8527 -2.3527 0.3499 -0.3403 -0.3153 0.375 -0.6127 1.4573 1.4573 -0.6127 3.0773 3.0773 -3.0427 3.8873 -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 6 6 7 12 16 16 17 17 18 19 20 21 22 23 23 26 27 28 29 24 26 11 13 18 19 20 24 21 22 23 25 25 26 27 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000C28C19E043CC0F2C81000A8033577540082802031122008D8A1B874980860F2C091B1942008609600C8C8071889808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-oxo-4-phenyl-1-(3-quinolinylamino)butan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-oxidanylidene-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26N4O2/c29-23(21-11-6-14-25-21)28-22(13-12-17-7-2-1-3-8-17)24(30)27-19-15-18-9-4-5-10-20(18)26-16-19/h1-5,7-10,15-16,21-22,25H,6,11-14H2,(H,27,30)(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GKBPWWIVMHEDFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.20557608 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(NC1)C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(NC1)C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.20557608 30 2 0 2 0 0 0 0 1 -1