60138208 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 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 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 9 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 29 30 30 30 16 9 9 10 11 12 13 14 41 15 16 17 15 19 24 29 30 25 13 31 32 14 33 34 15 35 36 37 38 39 40 18 20 21 19 22 23 26 42 27 43 25 44 28 45 26 27 28 46 47 48 49 50 51 52 53 54 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 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 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 6.3981 2 2.8718 8.1301 8.1301 7.2641 6.3981 10.7282 2.868 8.9962 7.2641 8.1301 8.9962 7.2641 7.2641 6.3981 8.1301 5.532 5.532 8.1301 8.9962 4.6381 4.6381 9.8622 3.732 8.9962 9.8622 3.732 10.7282 11.5942 9.2082 9.6067 6.6535 7.052 8.3422 8.7407 9.6067 9.2082 7.052 6.6535 8.1301 7.5932 8.9962 4.6453 4.6453 8.9962 10.3991 3.1963 10.1082 10.7282 11.3482 11.9042 12.1312 11.2842 -2.56 -1.0875 -2.5841 1.44 3.44 -1.06 0.44 -3.06 -1.5842 1.94 1.94 0.44 2.94 2.94 -0.06 -1.56 -1.56 -1.06 -0.06 -2.56 -1.06 -1.5947 0.4747 -2.56 -1.0808 -3.06 -1.56 -0.0392 -4.06 -2.56 1.3574 2.0477 2.0477 1.3574 -0.1426 0.5477 2.8323 3.5226 3.5226 2.8323 4.06 -2.87 -0.44 -2.2146 1.0946 -3.68 -1.25 0.2729 -4.06 -4.68 -4.06 -3.0969 -2.25 -2.0231 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 16 17 17 18 18 19 20 21 22 23 24 24 25 15 16 15 19 18 20 21 19 22 23 26 27 25 28 26 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB0000000000000000000000000000000000000003C6081000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502002988811864CA08603AC0DD91942188609400C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(dimethylamino)phenyl]-6-nitro-2-(1-piperazinylmethyl)-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazinomethyl)quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N6O3/c1-24(2)15-3-5-16(6-4-15)26-20(14-25-11-9-22-10-12-25)23-19-8-7-17(27(29)30)13-18(19)21(26)28/h3-8,13,22H,9-12,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMJFLWFVAYBSIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.19098865 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])CN4CCNCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])CN4CCNCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.19098865 30 0 0 0 0 0 0 0 1 -1