69085644 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 79 80 81 82 83 8 8 8 8 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 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 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 11 11 11 12 12 12 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 34 34 35 35 35 36 36 37 37 39 39 39 40 40 40 41 41 41 18 25 28 35 26 38 39 13 16 53 19 20 23 21 22 26 23 31 26 32 68 27 31 12 13 14 42 15 43 44 45 46 17 47 48 16 49 50 51 52 18 54 55 56 57 21 58 59 22 60 61 62 63 64 65 24 27 29 28 30 30 29 66 67 69 33 34 36 70 37 71 72 73 74 38 75 38 76 40 41 77 78 79 80 81 82 83 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 11 12 13 14 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 79 80 81 82 83 5.4641 5.4641 8.0381 9.7238 2.866 8.9446 8.9214 9.8622 9.77 8.9561 3.732 2.866 3.732 4.5981 2 2 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 10.6187 8.8867 4.5981 10.6071 8.8752 9.7354 10.584 10.5724 11.4557 3.732 2.4675 3.2646 4.3426 3.9441 5.2087 4.8101 1.3894 1.788 1.788 1.3894 2.866 3.9875 4.386 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 11.1592 8.3534 4.9081 4.0611 4.2881 11.1404 8.3347 10.0435 9.9525 10.5653 11.1924 11.7595 11.9962 11.152 3.467 1.467 -3.0573 -7.0771 7.967 0.4324 -1.5674 1.9462 -3.0774 3.5017 6.467 5.967 7.467 5.967 6.467 7.467 4.967 4.467 -0.0575 -0.0776 -1.0575 -1.0775 1.4324 1.967 2.967 -2.5674 2.967 1.967 1.467 3.467 2.9878 -4.0773 -4.5873 -4.5672 1.967 -5.5872 -5.5672 -6.0772 -7.5871 -8.587 -7.0971 5.847 5.4921 5.4921 7.3594 8.0496 5.8594 6.5496 6.5747 5.8844 8.0496 7.3594 8.587 5.0747 4.3844 4.3594 5.0496 0.5275 -0.1581 -0.1923 0.5026 -0.9428 -1.6376 -1.6625 -0.9769 0.847 4.087 -2.7736 3.2999 -4.2835 -4.2511 2.504 2.277 1.4301 -5.9034 -5.871 -7.8908 -8.5798 -9.207 -8.5942 -7.6376 -6.7934 -6.5566 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 23 24 24 25 25 27 28 32 32 33 34 36 37 23 31 27 31 14 24 27 29 28 30 30 29 33 34 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000D1CE19E0637F6F7C81400A803266374008288293122A009D8A03EEC988D6EA2C4F9DB963C2AEED61BCAE827B0D0330E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-(3-piperidyl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[6-methoxy-7-[3-(3-piperidinyl)propoxy]-4-quinazolinyl]-N-(4-propan-2-yloxyphenyl)-1-piperazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]-<I>N</I>-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[6-methoxy-7-(3-piperidin-3-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-isopropoxyphenyl)-4-[6-methoxy-7-[3-(3-piperidyl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H42N6O4/c1-22(2)41-25-10-8-24(9-11-25)35-31(38)37-15-13-36(14-16-37)30-26-18-28(39-3)29(19-27(26)33-21-34-30)40-17-5-7-23-6-4-12-32-20-23/h8-11,18-19,21-23,32H,4-7,12-17,20H2,1-3H3,(H,35,38) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XXGDYITUXFEQLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.32675384 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H42N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCC5CCCNC5 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCC5CCCNC5 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.32675384 41 1 0 1 0 0 0 0 1 -1