70290699 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 11 11 11 12 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 28 29 29 30 13 14 7 9 11 14 17 43 13 44 45 23 26 8 13 31 10 34 35 10 32 33 36 37 12 14 38 15 39 40 16 41 42 18 19 20 23 21 46 22 47 24 48 25 49 25 50 51 26 27 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 1 2 1 2 1 1 1 1 2 1 1 7 3 8 13 31 3 1 11 3 12 14 38 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 7.8135 7.2641 8.9962 6.3981 9.4609 4.666 9.1007 10.0788 9.9097 10.5788 8.1301 8.1301 8.7917 7.2641 8.9962 8.9962 5.5321 9.8622 8.1301 4.666 9.8622 8.1301 5.5321 3.8 8.9962 3.8 2.9061 2.9061 2 2 8.4841 10.4113 9.5997 9.8872 10.6452 11.0804 10.9937 8.1301 7.9181 7.5196 9.2082 9.6067 6.3981 9.2693 10.0673 10.3991 7.5932 4.666 10.3991 7.5932 6.069 8.9962 2.9132 2.9132 1.4643 1.4643 -3.0142 -1.8608 -0.8608 -0.3608 -3.5495 -2.3608 -1.8553 -2.0632 -0.4541 -1.1972 -0.3608 0.6392 -2.8064 -0.8608 1.1392 2.1392 -0.8608 2.6392 2.6392 -0.3608 3.6392 3.6392 -1.8608 -0.8608 4.1392 -1.8608 -0.3262 -2.3955 -0.84 -1.8816 -1.7905 -0.0896 0.0829 -2.6529 -2.3154 -1.5616 -0.7365 -0.9808 1.2218 0.5315 0.5566 1.2468 0.2592 -4.1392 -3.4206 2.3292 2.3292 0.2592 3.9492 3.9492 -2.1708 4.7592 0.2938 -3.0154 -0.5279 -2.1937 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 11 16 16 17 17 18 19 20 21 22 24 24 26 27 28 29 23 26 13 12 18 19 20 23 21 22 24 25 25 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 592 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 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1F400001E00100000000C28C19E043CC0F3C81000A8033577540082802031122008D821B874980860F2C091B1942008609400C8C8071889808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[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 1-[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 1-[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 1-[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 1-[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 1-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26N4O2/c25-23(29)21-11-6-14-28(21)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/h1-5,7-10,15-16,21-22H,6,11-14H2,(H2,25,29)(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMHIEAMROAXKSM-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(N(C1)C(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(N(C1)C(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.3 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