69962672 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 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 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 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 18 18 19 19 20 20 21 21 23 24 24 25 25 26 27 27 28 28 29 22 7 7 8 13 37 17 20 43 17 22 23 9 10 30 11 31 32 12 33 34 14 35 36 15 16 15 38 39 17 40 41 42 18 19 24 44 25 45 21 23 22 27 28 26 46 26 47 49 29 48 29 50 51 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 8 4 9 10 30 3 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 4.666 2.0574 3.7894 8.9962 4.666 5.5321 2.9176 8.9962 8.1301 9.8622 7.2641 10.7282 9.8622 6.3981 10.7282 11.5942 5.5321 11.5942 12.4603 3.8 3.8 4.666 2.9061 12.4603 13.3263 13.3263 2.9061 2 2 8.4592 7.7316 8.5287 9.4637 10.2607 7.6626 6.8656 8.4592 10.2607 9.4637 5.9996 6.7966 11.2651 4.666 11.0573 12.4603 12.4603 13.8632 2.9132 13.8632 1.4643 1.4643 2.2723 -2.2723 -2.2523 0.7723 -0.7277 0.7723 -1.7623 -0.2277 -0.7277 -0.7277 -0.2277 -0.2277 1.2723 -0.7277 0.7723 -0.7277 -0.2277 -1.7277 -0.2277 -0.2277 0.7723 1.2723 -0.7624 -2.2277 -0.7277 -1.7277 1.307 -0.2485 0.7931 0.0823 -1.2027 -1.2027 -1.2027 -1.2027 0.2472 0.2472 1.0823 1.7472 1.7472 -1.2027 -1.2027 1.0823 -1.3477 -2.0377 0.3923 -2.8477 -0.4177 1.9269 -2.0377 -0.5606 1.1052 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 16 16 18 19 20 20 21 21 23 24 25 27 28 17 20 17 22 9 18 19 24 25 21 23 22 27 28 26 26 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 678 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07BB000000000000000000000000000000000000000306081000000000000814000001E00140000000C28C1980431C082D04000A902277277008200012502002988813874CA08603AC0DD91942188609080C8C9C71C88C08E00000040000200200000008000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-nitro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)propyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H22N4O3/c27-22-18-9-5-10-19(26(28)29)21(18)24-20(25-22)11-4-8-17-14-16(12-13-23-17)15-6-2-1-3-7-15/h1-3,5-7,9-10,12,17,23H,4,8,11,13-14H2,(H,24,25,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GXRQTXNSPRSTLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.16919058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H22N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=C(CC(N1)CCCC2=NC(=O)C3=C(N2)C(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=C(CC(N1)CCCC2=NC(=O)C3=C(N2)C(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.16919058 29 1 0 1 0 0 0 0 1 -1