69872771 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 26 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 29 33 27 36 40 12 16 53 19 20 23 21 22 27 23 31 27 32 66 28 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 26 28 26 29 64 30 30 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 2 1 1 2 1 2 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 6.3301 6.3301 8.9041 5.4641 2.866 9.8106 9.7875 10.7282 10.6361 9.8222 10.5783 3.732 3.732 2.866 2 2 4.5981 5.4641 8.9388 10.6708 8.9273 10.6592 9.8222 8.9282 7.1962 8.0622 9.7759 8.9282 7.1962 8.0622 10.7282 10.6245 6.3301 9.7528 11.4847 5.4641 9.7412 11.4731 10.6014 4.5981 10.5898 3.732 4.3426 3.9441 3.2646 2.4675 1.788 1.3894 1.3894 1.788 4.1996 4.9966 2.866 5.8626 5.0656 8.7335 8.327 11.2801 10.8895 8.318 8.7085 10.8645 11.271 8.0622 8.0622 11.1766 11.2639 6.9407 6.5422 9.2194 12.0252 4.8535 5.252 9.2007 12.0065 4.9081 4.0611 4.2881 2.272 4.272 -2.2523 6.772 2.272 1.2374 -0.7624 2.7512 -2.2724 4.3067 -7.272 2.772 3.772 4.272 3.772 2.772 2.272 2.772 0.7475 0.7274 -0.2525 -0.2725 2.2374 2.772 2.772 2.272 -1.7624 3.772 3.772 4.272 3.7928 -3.2723 5.272 -3.7622 -3.7823 5.772 -4.7622 -4.7822 -5.2722 7.272 -6.2721 2.152 3.6644 4.3546 4.747 4.747 4.3546 3.6644 2.8797 2.1894 1.7971 1.7971 1.652 3.247 3.247 1.3325 0.6469 0.6127 1.3076 -0.1377 -0.8326 -0.8575 -0.1719 1.652 4.892 -1.9686 4.1049 5.1644 5.8546 -3.446 -3.4785 5.8797 5.1894 -5.0659 -5.0984 7.809 7.582 6.7351 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 28 29 32 32 34 35 37 38 23 31 28 31 17 24 26 28 26 29 30 30 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-[7-(2-methoxyethoxy)-6-[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-[7-(2-methoxyethoxy)-6-[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-[7-(2-methoxyethoxy)-6-(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-[7-(2-methoxyethoxy)-6-(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-[7-(2-methoxyethoxy)-6-(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-[7-(2-methoxyethoxy)-6-[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/c1-39-16-17-41-28-19-26-25(18-27(28)40-15-9-23-4-2-3-10-32-23)29(34-21-33-26)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 ZDMRYVCCQXVOKR-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)N=CN=C2N3CCN(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)N=CN=C2N3CCN(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