60365667 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 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 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 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 15 17 17 17 18 18 19 20 21 21 22 22 22 23 23 23 24 24 26 26 28 28 29 29 30 16 25 27 7 16 33 18 21 25 25 27 56 8 9 31 10 11 32 12 13 34 35 36 37 38 39 19 40 20 41 17 19 20 16 18 42 43 22 23 44 45 46 47 48 24 26 49 50 51 52 53 54 27 28 29 55 30 57 30 58 59 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 7 4 8 9 31 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 4.666 6.3981 4.666 6.3981 4.666 5.5321 6.3981 5.5321 7.2641 5.5321 4.666 8.1301 7.2641 8.9962 5.5321 5.5321 9.8622 4.666 8.9962 8.1301 3.8 9.8622 10.7282 3.8 5.5321 2.9061 4.666 2.9061 2 2 6.935 5.5321 6.935 4.9121 5.5321 6.1521 4.976 4.1291 4.356 8.1301 6.7272 6.1426 5.7441 9.3252 4.0555 4.454 9.5331 8.1301 9.2422 9.8622 10.4822 11.0382 11.2651 10.4182 2.9132 6.069 2.9132 1.4643 1.4643 -1 2 5 -1 2 3.5 -2 -2.5 -2.5 -3.5 -2 -2 -3.5 -3.5 0.5 -0.5 -4 1 -2.5 -4 2.5 -5 -3.5 3.5 2.5 1.9653 4 4.0347 2.4792 3.5208 -1.69 -1.88 -0.69 -3.5 -4.12 -3.5 -1.4631 -1.69 -2.5369 -1.38 -3.81 0.3923 1.0826 -4.31 1.1077 0.4174 -2.19 -4.62 -5 -5.62 -5 -4.0369 -3.19 -2.9631 1.3454 3.81 4.6546 2.1671 3.8329 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 9 9 12 13 14 14 21 21 24 24 26 28 29 21 25 25 27 8 12 13 19 20 19 20 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 625 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C6080000000000000B14000001E00100000000D28C1980433C083C000008802255250008200002502000888810864C888203AC0D591842188689722C8C9E71888C08EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-dioxoquinazolin-1-yl)-N-[1-(4-isopropylphenyl)-2-methyl-propyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-dioxo-1-quinazolinyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-dioxoquinazolin-1-yl)-<I>N</I>-[2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-dioxoquinazolin-1-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-bis(oxidanylidene)quinazolin-1-yl]-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-diketoquinazolin-1-yl)-N-(2-methyl-1-p-cumenyl-propyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29N3O3/c1-15(2)17-9-11-18(12-10-17)22(16(3)4)25-21(28)13-14-27-20-8-6-5-7-19(20)23(29)26-24(27)30/h5-12,15-16,22H,13-14H2,1-4H3,(H,25,28)(H,26,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXTKXOLCIWEMDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)C(C(C)C)NC(=O)CCN2C3=CC=CC=C3C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)C(C(C)C)NC(=O)CCN2C3=CC=CC=C3C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.22089180 30 1 0 1 0 0 0 0 1 -1