27835644 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 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 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 2 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 23 23 23 24 24 24 26 26 27 27 29 29 30 30 31 31 32 20 7 7 28 13 14 16 20 23 24 22 25 26 53 25 28 11 12 15 33 13 34 35 14 36 37 38 39 40 41 42 43 44 17 18 19 20 21 45 22 46 22 47 25 48 49 50 51 52 27 29 28 30 31 54 32 55 32 56 57 2 1 2 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 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 8.1301 10.7282 8.9962 4.666 9.8622 7.2641 9.8622 4.666 5.5321 9.8622 8.9962 10.7282 8.9962 10.7282 9.8622 9.8622 8.9962 10.7282 8.9962 8.1301 10.7282 9.8622 6.3981 7.2641 5.5321 3.8 3.8 4.666 2.9061 2.9061 2 2 9.3252 8.3856 8.7841 10.9403 11.3388 8.7841 8.3856 11.3388 10.9403 9.2422 9.8622 10.4822 11.2651 8.4592 11.2651 5.9996 6.7966 7.8841 7.2641 6.6441 4.666 2.9132 2.9132 1.4643 1.4643 -0.75 3.75 3.75 3.25 -0.75 0.75 3.25 0.25 1.75 -2.75 -2.25 -2.25 -1.25 -1.25 -3.75 0.25 0.75 0.75 1.75 0.25 1.75 2.25 0.25 1.75 0.75 0.75 1.75 2.25 0.2153 2.2847 0.7292 1.7708 -3.06 -2.1423 -2.8326 -2.8326 -2.1423 -0.6674 -1.3577 -1.3577 -0.6674 -3.75 -4.37 -3.75 0.44 2.06 2.06 -0.2249 -0.2249 1.75 2.37 1.75 -0.37 -0.4046 2.9046 0.4171 2.0829 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 16 16 17 18 19 21 26 26 27 27 29 30 31 25 26 25 28 17 18 19 21 22 22 27 29 28 30 31 32 32 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 758 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 00000371E07BB8000000000000000000000000000000000000003C6081000000000000814000001E00140000000D08C1980433C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(4-methyl-1-piperidyl)-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(4-methyl-1-piperidinyl)-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-<I>N</I>-[(4-oxo-1<I>H</I>-quinazolin-2-yl)methyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(4-methylpiperidin-1-yl)-5-nitro-N-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(4-keto-1H-quinazolin-2-yl)methyl]-N-methyl-2-(4-methylpiperidino)-5-nitro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H25N5O4/c1-15-9-11-27(12-10-15)20-8-7-16(28(31)32)13-18(20)23(30)26(2)14-21-24-19-6-4-3-5-17(19)22(29)25-21/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,25,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PXNFIFIWVVEGHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.19065430 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H25N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N(C)CC3=NC(=O)C4=CC=CC=C4N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N(C)CC3=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 2021.05.07 435.19065430 32 0 0 0 0 0 0 0 1 -1