32256029 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 8 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 20 22 22 22 23 23 23 25 25 25 26 26 27 27 29 29 30 30 31 31 32 18 8 8 28 10 11 15 18 22 23 24 26 53 21 24 28 12 33 34 13 35 36 14 37 38 14 39 40 41 42 16 17 18 19 20 43 21 44 21 45 24 46 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 2 1 1 1 2 1 2 1 1 1 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 4.666 9.8622 5.5321 8.9962 10.7282 8.9962 10.7282 9.8622 9.8622 8.9962 10.7282 8.1301 8.9962 10.7282 9.8622 6.3981 7.2641 5.5321 6.3981 3.8 3.8 4.666 2.9061 2.9061 2 2 8.7841 8.3856 11.3388 10.9403 8.3856 8.7841 10.9403 11.3388 9.4637 10.2607 11.2651 8.4592 11.2651 5.9996 6.7966 7.8747 7.4762 6.7081 5.8612 6.0881 4.666 2.9132 2.9132 1.4643 1.4643 -1.25 3.25 3.25 2.75 -1.25 0.25 -0.25 2.75 1.25 -1.75 -1.75 -2.75 -2.75 -3.25 -0.25 0.25 0.25 -0.25 1.25 1.25 1.75 -0.25 1.25 0.25 1.75 0.25 1.25 1.75 -0.2847 1.7847 0.2292 1.2708 -1.1674 -1.8577 -1.8577 -1.1674 -2.6423 -3.3326 -3.3326 -2.6423 -3.725 -3.725 -0.06 1.56 1.56 -0.7249 -0.7249 1.1423 1.8326 2.2869 2.06 1.2131 -0.87 -0.9046 2.4046 -0.0829 1.5829 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 15 15 16 17 19 20 26 26 27 27 29 30 31 24 26 24 28 16 17 19 20 21 21 27 29 28 30 31 32 32 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 745 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000000000000000000000000000000000000003C6081000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-(1-piperidyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-(1-piperidinyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-ethyl-5-nitro-<I>N</I>-[(4-oxo-1<I>H</I>-quinazolin-2-yl)methyl]-2-piperidin-1-ylbenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-piperidin-1-ylbenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-5-nitro-N-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]-2-piperidin-1-yl-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-N-[(4-keto-1H-quinazolin-2-yl)methyl]-5-nitro-2-piperidino-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H25N5O4/c1-2-26(15-21-24-19-9-5-4-8-17(19)22(29)25-21)23(30)18-14-16(28(31)32)10-11-20(18)27-12-6-3-7-13-27/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,25,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GPIRZNCNCZSKMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 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 CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCCC4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCCC4 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