69872862 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 8 8 8 8 7 7 7 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 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 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 25 25 27 28 29 30 31 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 40 18 25 28 33 26 36 40 12 16 53 19 20 23 21 22 26 23 31 26 32 66 27 31 41 13 17 42 14 43 44 15 45 46 16 47 48 49 50 18 51 52 54 55 21 56 57 22 58 59 60 61 62 63 24 27 29 28 30 30 29 64 65 67 34 35 36 68 69 37 70 38 71 72 73 39 74 39 75 41 76 77 78 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 3 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 12 5 13 17 42 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 5.4641 5.4641 8.0381 2.866 3.732 8.9446 8.9214 9.8622 9.77 8.9561 9.7122 4.5981 5.4641 5.4641 4.5981 3.732 4.5981 5.4641 8.0728 9.8047 8.0612 9.7932 8.9561 8.0622 6.3301 8.9099 8.0622 6.3301 7.1962 7.1962 9.8622 9.7585 4.5981 8.8867 10.6187 3.732 8.8752 10.6071 9.7354 2 9.7238 4.0611 5.6762 6.0747 6.0747 5.6762 4.9966 4.1996 3.52 3.1215 3.9875 4.386 3.1951 6.0747 5.6762 7.8675 7.461 10.414 10.0235 7.452 7.8425 9.9985 10.405 7.1962 7.1962 10.3105 10.3979 4.9966 4.1996 8.3534 11.1592 3.3335 4.1306 8.3347 11.1404 1.69 1.4631 2.31 3.522 1.522 -3.0023 2.022 6.522 0.4874 -1.5124 2.0012 -3.0224 3.5567 -8.022 6.022 6.522 7.522 8.022 7.522 5.022 4.522 -0.0025 -0.0226 -1.0025 -1.0225 1.4874 2.022 3.022 -2.5124 3.022 2.022 1.522 3.522 3.0428 -4.0223 2.022 -4.5122 -4.5323 1.522 -5.5122 -5.5322 -6.0222 1.522 -7.0221 5.712 5.9394 6.6297 7.4144 8.1046 8.497 8.497 8.1046 7.4144 5.1297 4.4394 6.212 4.4144 5.1046 0.5825 -0.1031 -0.1373 0.5576 -0.8877 -1.5826 -1.6075 -0.9219 0.902 4.142 -2.7186 3.3549 2.497 2.497 -4.196 -4.2285 1.0471 1.0471 -5.8159 -5.8484 2.059 1.212 0.9851 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 23 24 24 25 25 27 28 32 32 34 35 37 38 23 31 27 31 17 24 27 29 28 30 30 29 34 35 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 855 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C2CE19E0637F6F7C81400B80726637400A288293122A009D8A03EEC988DEEA2C4F9DB963C2AEED61BCAE82FB0D0330E28400102000240005080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-[2-(2-piperidyl)ethoxy]quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-[2-(2-piperidinyl)ethoxy]-4-quinazolinyl]-1-piperazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-[2-(2-piperidyl)ethoxy]quinazolin-4-yl]piperazine-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H37N7O4/c1-39-16-17-41-27-18-25-26(19-28(27)40-15-9-23-4-2-3-10-32-23)33-21-34-29(25)36-11-13-37(14-12-36)30(38)35-24-7-5-22(20-31)6-8-24/h5-8,18-19,21,23,32H,2-4,9-17H2,1H3,(H,35,38) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GWNOJVROUCKDOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.29070269 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H37N7O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C#N)OCCC5CCCCN5 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C#N)OCCC5CCCCN5 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.29070269 41 1 0 1 0 0 0 0 1 -1