60547950 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 8 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 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 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 22 22 23 23 25 25 26 26 27 17 21 24 8 17 38 19 20 21 21 24 53 8 9 13 28 11 29 12 30 31 11 12 14 32 33 34 35 36 15 16 37 39 40 41 42 43 44 45 46 47 18 19 48 49 50 51 22 23 24 25 26 52 27 54 27 55 56 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 7 8 9 13 28 3 1 8 4 7 11 29 3 1 10 11 12 14 32 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 4.666 6.3981 4.666 6.3981 4.666 5.5321 7.2641 6.3981 7.2641 5.5321 5.5321 6.3981 8.1301 4.666 8.9962 8.1301 5.5321 5.5321 4.666 3.8 5.5321 3.8 2.9061 4.666 2.9061 2 2 7.801 6.935 7.4762 7.8747 5.5321 5.32 4.9215 5.9996 6.7966 7.5932 6.935 4.356 4.1291 4.976 8.6862 9.5331 9.3062 8.7501 8.1301 7.5101 6.1426 5.7441 4.0555 4.454 2.9132 6.069 2.9132 1.4643 1.4643 -1.5 1.5 4.5 -1.5 1.5 3 -3 -2.5 -4 -4 -3 -4.5 -2.5 -4.5 -3 -1.5 -1 0 0.5 2 2 3 1.4653 3.5 3.5347 1.9792 3.0208 -3.31 -2.19 -4.5826 -3.8923 -4.62 -2.4174 -3.1077 -4.975 -4.975 -2.19 -1.19 -3.9631 -4.81 -5.0369 -3.5369 -3.31 -2.4631 -1.5 -0.88 -1.5 -0.1077 0.5826 0.6077 -0.0826 0.8454 3.31 4.1546 1.6671 3.3329 8 8 8 8 3 3 3 8 8 8 8 8 8 8 5 5 6 6 7 8 10 20 20 22 22 23 25 26 20 21 21 24 13 4 14 22 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 577 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 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000B10000001E00100000000D28C1980433C083C000008802255250008200002502000888810864C888203AC0D591842188689722C8C9E71888C08E80000000000200008000008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dioxoquinazolin-1-yl)-N-(2-isopropyl-5-methyl-cyclohexyl)propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dioxo-1-quinazolinyl)-N-(5-methyl-2-propan-2-ylcyclohexyl)propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dioxoquinazolin-1-yl)-<I>N</I>-(5-methyl-2-propan-2-ylcyclohexyl)propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-dioxoquinazolin-1-yl)-N-(5-methyl-2-propan-2-ylcyclohexyl)propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2,4-bis(oxidanylidene)quinazolin-1-yl]-N-(5-methyl-2-propan-2-yl-cyclohexyl)propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,4-diketoquinazolin-1-yl)-N-(2-isopropyl-5-methyl-cyclohexyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H29N3O3/c1-13(2)15-9-8-14(3)12-17(15)22-19(25)10-11-24-18-7-5-4-6-16(18)20(26)23-21(24)27/h4-7,13-15,17H,8-12H2,1-3H3,(H,22,25)(H,23,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MFVXBBGRFZKRAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC(C(C1)NC(=O)CCN2C3=CC=CC=C3C(=O)NC2=O)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC(C(C1)NC(=O)CCN2C3=CC=CC=C3C(=O)NC2=O)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.22089180 27 3 0 3 0 0 0 0 1 -1