44142946 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 65 66 67 68 69 70 71 72 73 74 75 8 8 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 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 35 35 36 36 37 37 38 38 39 8 13 7 8 10 5 13 44 6 8 9 7 40 41 42 43 45 46 47 14 48 49 12 15 16 17 13 50 51 18 52 53 19 22 20 23 21 24 25 54 55 26 56 27 57 28 58 29 59 30 60 31 61 35 36 32 62 33 63 34 64 32 65 33 66 34 67 68 69 70 37 71 38 72 39 73 39 74 75 2 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 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 5 4 6 8 9 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 65 66 67 68 69 70 71 72 73 74 75 5 8.1471 5.34 7.5547 6.615 6.9571 6.1691 5.6157 6.5802 4.4003 10.2605 9.2605 8.3208 4.2267 10.2605 10.2605 11.2605 3.287 11.1265 9.3945 11.7605 9.3945 11.1265 11.7605 3.1133 11.1265 9.3945 12.7605 9.3945 11.1265 12.7605 10.2605 10.2605 13.2605 2.1736 3.8794 2 3.7057 2.766 7.5143 7.2856 6.5998 5.7705 7.6624 5.9605 6.5585 7.1998 3.7803 4.2927 8.835 9.3681 4.8467 4.3343 2.667 3.1793 11.6634 8.8575 11.4505 8.8575 11.6634 11.4505 11.6634 8.8575 13.0705 8.8575 11.6634 13.0705 10.2605 10.2605 13.8805 1.6987 4.462 1.4174 4.1807 2.6584 -2.0422 -0.0035 -0.2929 -1.6311 -1.2891 -0.3494 0.2663 -1.2542 -2.2885 0.0491 -1.3303 -1.3303 -0.9883 1.0339 -2.3303 -0.3303 -1.3303 1.3759 -2.8303 0.1697 -2.1964 -2.8303 0.1697 -0.4643 2.3607 -3.8303 1.1697 -2.1964 -3.8303 1.1697 -0.4643 -4.3303 1.6697 -1.3303 2.7028 3.0035 3.6876 3.9883 4.3303 -0.6212 0.1764 0.7123 0.7412 -2.2417 -2.2668 -2.9081 -2.3101 0.0491 -0.5615 -1.7813 -0.7198 1.0339 1.6445 1.3759 0.7653 -2.5203 -0.1403 -2.7333 -2.5203 -0.1403 0.0726 -4.1403 1.4797 -2.7333 -4.1403 1.4797 0.0726 -4.9503 2.2897 -1.3303 2.3042 2.7915 3.8996 4.3868 4.9409 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 15 15 16 16 17 17 19 20 21 22 23 24 25 25 26 27 28 29 30 31 35 36 37 38 9 19 22 20 23 21 24 26 27 28 29 30 31 35 36 32 33 34 32 33 34 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 741 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F30000000000000000000000000000001600000003060C1800000000000015400001E00100000000E88C19804320083C0000088022152100002000020000008880188008808603280D1309420002096008888071C88C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-3,3,3-triphenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-methyl-2-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-3,3,3-triphenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-3,3,3-triphenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-3,3,3-triphenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-methyl-2-oxidanylidene-1-(3-phenylpropyl)pyrrolidin-3-yl]-3,3,3-triphenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-keto-3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl]-3,3,3-triphenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H36N2O2/c1-34(24-26-37(33(34)39)25-14-17-28-15-6-2-7-16-28)36-32(38)27-35(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h2-13,15-16,18-23H,14,17,24-27H2,1H3,(H,36,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QZZMUQUYBAEYOW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.277678395 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H36N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCN(C1=O)CCCC2=CC=CC=C2)NC(=O)CC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCN(C1=O)CCCC2=CC=CC=C2)NC(=O)CC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.277678395 39 1 0 1 0 0 0 0 1 -1