57617827 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 8 8 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 21 22 22 23 24 24 24 25 25 26 26 27 27 28 17 18 9 10 12 13 17 18 18 23 48 7 8 11 29 9 30 31 10 32 33 34 35 36 37 14 38 39 13 40 41 42 43 15 16 19 44 20 45 22 21 46 21 47 24 23 25 26 50 51 52 27 49 28 53 28 54 55 2 2 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 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 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 4.666 6.3981 8.1301 5.5321 4.666 9.8622 8.9962 9.8622 8.1301 8.9962 10.7282 7.2641 6.3981 11.5942 12.4603 11.5942 4.666 5.5321 13.3263 12.4603 13.3263 3.8 3.8 14.1923 2.9061 2.9061 2 2 9.8622 8.5976 9.3947 10.4728 10.0742 7.5196 7.9181 9.3947 8.5976 10.3297 11.1267 7.6626 6.8656 5.9996 6.7966 12.4603 11.0573 13.8632 12.4603 4.666 2.9132 14.5023 14.7292 13.8823 2.9132 1.4643 1.4643 -1.56 1.44 -0.56 -0.06 1.44 -1.56 -2.06 -0.56 -1.56 -0.06 -2.06 -0.06 -0.56 -1.56 -2.06 -0.56 -0.56 0.94 -1.56 -0.06 -0.56 -0.06 0.94 -0.06 -0.5947 1.4747 -0.0808 0.9608 -2.18 -2.5349 -2.5349 -0.6677 0.0226 -1.4523 -2.1426 0.4149 0.4149 -2.5349 -2.5349 0.4149 0.4149 -1.035 -1.035 -2.68 -0.25 -1.87 0.56 2.06 -1.2146 -0.5969 0.25 0.4769 2.0946 -0.3929 1.2729 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 14 14 15 16 17 19 20 22 22 23 25 26 27 17 18 18 23 15 16 19 20 22 21 21 23 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E07B30000000000000000000000000000000000000003C7881000000000000B14000001E00100000000D08C1980433C083C000008802255250008200002502000888010864C888603AC0D591942188689722C8C9E71888C08E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-(p-tolylmethyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-[(4-methylphenyl)methyl]-1-piperidinyl]ethyl]-1H-quinazoline-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-1<I>H</I>-quinazoline-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2-[4-(4-methylbenzyl)piperidino]ethyl]-1H-quinazoline-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27N3O2/c1-17-6-8-18(9-7-17)16-19-10-12-25(13-11-19)14-15-26-22(27)20-4-2-3-5-21(20)24-23(26)28/h2-9,19H,10-16H2,1H3,(H,24,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UDLFHZXXQDRMBY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.21032711 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H27N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)CC2CCN(CC2)CCN3C(=O)C4=CC=CC=C4NC3=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)CC2CCN(CC2)CCN3C(=O)C4=CC=CC=C4NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.21032711 28 0 0 0 0 0 0 0 1 -1