60527000 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 8 8 8 8 7 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 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 10 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 26 27 28 28 29 29 31 31 32 32 33 33 34 21 10 10 30 11 12 19 13 14 20 17 18 21 25 28 56 25 30 26 13 35 36 14 37 38 39 40 41 42 16 17 43 44 18 45 46 47 48 49 50 23 24 25 51 52 22 23 26 53 27 54 27 55 29 31 30 32 33 57 34 58 34 59 60 2 1 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 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 13.3263 12.4603 13.3263 4.666 8.9962 7.2641 12.4603 4.666 5.5321 12.4603 8.9962 8.1301 8.1301 7.2641 11.9603 12.9603 11.6512 13.2693 9.8622 6.3981 12.4603 11.5942 10.7282 9.8622 5.5321 11.5942 10.7282 3.8 3.8 4.666 2.9061 2.9061 2 2 9.2082 9.6067 8.5287 7.7316 7.7316 8.5287 7.0521 6.6535 11.3538 12.0251 12.8955 13.5667 11.3412 11.0848 13.8357 13.5793 5.9996 6.7966 10.7282 9.3252 10.7282 4.666 2.9132 2.9132 1.4643 1.4643 0.2694 2.7694 1.2694 1.2694 -0.2306 -1.2306 -1.2306 -1.7306 -0.2306 1.7694 -1.2306 0.2694 -1.7306 -0.2306 -2.7694 -2.7694 -1.8184 -1.8184 0.2694 -1.7306 -0.2306 0.2694 -0.2306 1.2694 -1.2306 1.2694 1.7694 -1.2306 -0.2306 0.2694 -1.7652 0.3041 -1.2514 -0.2098 -1.8132 -1.1229 0.7444 0.7444 -2.2055 -2.2055 0.352 -0.3382 -2.8983 -3.386 -3.386 -2.8983 -1.2814 -2.0705 -2.0705 -1.2814 -2.2055 -2.2055 -0.8506 1.5794 2.3894 -2.3506 -2.3852 0.924 -1.5635 0.1023 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 19 19 22 22 24 26 28 28 29 29 31 32 33 25 28 25 30 23 24 23 26 27 27 29 31 30 32 33 34 34 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 815 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001600000003C6081000000000000814000001E00140000000C08C1980431C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[4-nitro-3-[oxo(1-pyrrolidinyl)methyl]phenyl]-1-piperazinyl]methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]methyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(4-nitro-3-pyrrolidin-1-ylcarbonyl-phenyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazino]methyl]-1H-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26N6O4/c31-23-18-5-1-2-6-20(18)25-22(26-23)16-27-11-13-28(14-12-27)17-7-8-21(30(33)34)19(15-17)24(32)29-9-3-4-10-29/h1-2,5-8,15H,3-4,9-14,16H2,(H,25,26,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SBSMQTAPJLCCNG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.20155333 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C(=O)C2=C(C=CC(=C2)N3CCN(CC3)CC4=NC(=O)C5=CC=CC=C5N4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C(=O)C2=C(C=CC(=C2)N3CCN(CC3)CC4=NC(=O)C5=CC=CC=C5N4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.20155333 34 0 0 0 0 0 0 0 1 -1