26199645 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 22 22 24 24 25 25 27 27 28 28 29 29 30 14 26 9 9 10 11 14 12 13 15 20 24 47 20 26 23 12 31 32 13 33 34 35 36 37 38 16 18 19 17 39 40 20 41 42 21 43 22 44 23 45 23 46 25 27 26 28 29 48 30 49 30 50 51 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 8.1301 4.666 15.0583 14.1923 8.9962 10.7282 4.666 5.5321 14.1923 9.8622 8.9962 10.7282 9.8622 8.1301 11.5942 7.2641 6.3981 11.5942 12.4603 5.5321 12.4603 13.3263 13.3263 3.8 3.8 4.666 2.9061 2.9061 2 2 9.4637 10.2607 8.7841 8.3856 10.9403 11.3388 10.2607 9.4637 7.6626 6.8656 5.9996 6.7966 11.0573 12.4603 12.4603 13.8632 4.666 2.9132 2.9132 1.4643 1.4643 -2.75 1.25 1.25 2.75 -1.25 -0.25 -1.75 -0.25 1.75 -1.75 -0.25 -1.25 0.25 -1.75 0.25 -1.25 -1.75 1.25 -0.25 -1.25 1.75 0.25 1.25 -1.25 -0.25 0.25 -1.7847 0.2847 -1.2708 -0.2292 -2.225 -2.225 0.3326 -0.3577 -1.8326 -1.1423 0.7249 0.7249 -0.7751 -0.7751 -2.225 -2.225 1.56 -0.87 2.37 -0.06 -2.37 -2.4046 0.9046 -1.5829 0.0829 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 15 15 18 19 21 22 24 24 25 25 27 28 29 20 24 20 26 18 19 21 22 23 23 25 27 26 28 29 30 30 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000000000000000000000000000000000000003C6081000000000000814000001E00140000000C08C1980431C083D04000A902277277008200012502002988013864CA08603AC0DD91942188609600C8C9C71C88008E00008000000200000001000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-propyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-[4-(4-nitrophenyl)-1-piperazinyl]-3-oxopropyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxidanylidene-propyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-keto-3-[4-(4-nitrophenyl)piperazino]propyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H21N5O4/c27-20(10-9-19-22-18-4-2-1-3-17(18)21(28)23-19)25-13-11-24(12-14-25)15-5-7-16(8-6-15)26(29)30/h1-8H,9-14H2,(H,22,23,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QXJBVIGBUWKVIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.15935417 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CCC3=NC(=O)C4=CC=CC=C4N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CCC3=NC(=O)C4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.15935417 30 0 0 0 0 0 0 0 1 -1