60452708 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 58 59 60 61 62 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 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 22 23 23 23 24 24 26 26 28 28 30 30 31 31 32 25 27 29 10 12 13 22 24 27 21 25 57 27 29 59 9 10 14 33 11 34 35 36 37 12 38 39 40 41 15 42 43 44 45 46 16 17 19 47 20 48 19 20 21 49 50 51 52 23 53 54 25 55 56 26 28 29 30 31 58 32 60 32 61 62 2 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 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 8 9 10 14 33 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 52 53 54 55 56 57 58 59 60 61 62 4.666 6.3981 4.666 9.8622 4.666 6.3981 5.5321 8.9962 9.8622 8.9962 10.7282 10.7282 9.8622 8.1301 8.9962 8.1301 8.9962 7.2641 7.2641 8.1301 6.3981 4.666 5.5321 3.8 5.5321 3.8 5.5321 2.9061 4.666 2.9061 2 2 8.9962 9.4637 10.2607 8.7841 8.3856 10.9403 11.3388 11.3388 10.9403 10.4728 10.0742 7.8201 7.5932 8.4401 8.1301 9.5331 6.7272 8.1301 5.7875 6.186 4.0555 4.454 6.1426 5.7441 6.935 2.9132 6.069 2.9132 1.4643 1.4643 -0 3 6 -4 3 -0 4.5 -5.5 -6 -4.5 -5.5 -4.5 -3 -6 -2.5 -3 -1.5 -1.5 -2.5 -1 -1 2 1.5 3.5 0.5 4.5 3.5 2.9653 5 5.0347 3.4792 4.5208 -6.12 -6.475 -6.475 -3.9174 -4.6077 -6.0826 -5.3923 -4.6077 -3.9174 -3.1077 -2.4174 -5.4631 -6.31 -6.5369 -3.62 -1.19 -2.81 -0.38 -0.8923 -1.5826 2.1077 1.4174 1.3923 2.0826 0.31 2.3454 4.81 5.6546 3.1671 4.8329 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 15 15 16 17 18 18 24 24 26 26 28 30 31 24 27 27 29 14 16 17 19 20 19 20 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 676 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B14000001E00100000000D08C1980433C083C000008802255250008200002502000888810864C888203AC0D591842188689722C8C9E71888008E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dioxoquinazolin-1-yl)-N-[[4-[(3-methyl-1-piperidyl)methyl]phenyl]methyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dioxo-1-quinazolinyl)-N-[[4-[(3-methyl-1-piperidinyl)methyl]phenyl]methyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dioxoquinazolin-1-yl)-<I>N</I>-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dioxoquinazolin-1-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2,4-bis(oxidanylidene)quinazolin-1-yl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-diketoquinazolin-1-yl)-N-[4-[(3-methylpiperidino)methyl]benzyl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H30N4O3/c1-18-5-4-13-28(16-18)17-20-10-8-19(9-11-20)15-26-23(30)12-14-29-22-7-3-2-6-21(22)24(31)27-25(29)32/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,26,30)(H,27,31,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GRAQMGABZDKWIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)CCN3C4=CC=CC=C4C(=O)NC3=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)CCN3C4=CC=CC=C4C(=O)NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.23179083 32 1 0 1 0 0 0 0 1 -1