70499688 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 53 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 24 24 24 25 25 25 10 10 35 22 24 23 25 8 12 14 14 19 17 19 9 13 26 10 27 28 11 12 29 30 31 32 16 33 34 15 17 18 20 36 21 22 37 38 39 40 23 41 23 42 43 44 45 46 47 1 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 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 8 5 9 13 26 3 1 10 1 2 9 11 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 5.8134 6.8133 2.866 2.866 6.3465 7.2641 6.358 5.4747 5.4632 6.3233 7.1951 7.2067 4.6146 6.358 5.4641 3.7428 5.4641 4.5981 7.2641 3.7312 4.5981 3.732 3.732 2 2.866 5.4819 4.8539 5.2444 7.4004 7.8069 7.816 7.4254 5.0185 4.2215 7.4333 3.2095 4.5981 7.7998 3.1908 4.2646 4.5981 2.31 1.4631 1.69 3.486 2.866 2.246 -3.438 -3.4495 0.4567 2.4567 -0.5779 0.9359 2.4914 -1.0679 -2.0678 -2.5778 -2.0878 -1.0879 -0.5579 0.422 0.9567 -1.0478 1.9567 0.4567 1.9775 -2.0478 2.4567 0.9567 1.9567 0.9567 3.4567 -0.4479 -1.9531 -2.6479 -2.6728 -1.9872 -1.2026 -0.5078 -0.0876 -0.0784 -3.4567 -0.7316 -0.1633 2.2896 -2.3515 -2.364 3.0767 1.4936 1.2667 0.4198 3.4567 4.0767 3.4567 8 8 8 8 3 3 8 8 8 8 8 8 8 6 6 7 7 8 10 14 15 15 17 18 21 22 14 19 17 19 13 2 15 17 18 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07B30000002000000000000000000000000000000003C5880000000000000B1F000001E00200800000C2CC39E0637F6F7081600A003266364008288293122A009D8203EEC988D2EA2C4F9DB84742A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-allyl-1-(6,7-dimethoxyquinazolin-4-yl)-4-iodo-piperidin-4-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxy-4-quinazolinyl)-4-iodo-2-prop-2-enyl-4-piperidinol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxyquinazolin-4-yl)-4-iodo-2-prop-2-enylpiperidin-4-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxyquinazolin-4-yl)-4-iodo-2-prop-2-enylpiperidin-4-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxyquinazolin-4-yl)-4-iodanyl-2-prop-2-enyl-piperidin-4-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-allyl-1-(6,7-dimethoxyquinazolin-4-yl)-4-iodo-piperidin-4-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H22IN3O3/c1-4-5-12-10-18(19,23)6-7-22(12)17-13-8-15(24-2)16(25-3)9-14(13)20-11-21-17/h4,8-9,11-12,23H,1,5-7,10H2,2-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TVOPTMYAFCFUMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.07059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H22IN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3CC=C)(O)I)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3CC=C)(O)I)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.07059 25 2 0 2 0 0 0 0 1 -1