70499686 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 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 24 24 24 25 25 25 13 8 35 22 24 23 25 11 12 14 14 20 17 20 9 10 13 11 26 27 12 28 29 30 31 32 33 15 34 16 19 36 17 18 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 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 13 1 8 15 34 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 6.3033 5.8134 2.866 2.866 6.3465 7.2641 6.358 6.3233 5.4632 7.1951 5.4747 7.2067 6.8133 6.358 7.8132 5.4641 5.4641 4.5981 8.3032 7.2641 4.5981 3.732 3.732 2 2.866 4.8539 5.2444 7.4004 7.8069 5.2694 4.863 7.816 7.4254 7.1171 5.1934 8.1294 4.5981 7.987 8.9232 7.7998 4.5981 2.31 1.4631 1.69 3.486 2.866 2.246 -3.8716 -2.9999 0.8948 2.8948 -0.1398 1.374 2.9294 -2.1397 -1.6297 -1.6498 -0.6298 -0.6498 -3.0114 0.8601 -3.023 1.3948 2.3948 0.8948 -3.8948 2.4156 2.8948 1.3948 2.3948 1.3948 3.8948 -1.515 -2.2098 -2.2348 -1.5492 -0.0448 -0.7304 -0.7645 -0.0697 -3.5519 -2.9927 -2.4897 0.2748 -4.4281 -3.9019 2.7276 3.5148 1.9317 1.7048 0.8578 3.8948 4.5148 3.8948 8 8 8 8 3 8 8 8 8 8 8 8 6 6 7 7 13 14 16 16 17 18 21 22 14 20 17 20 1 16 17 18 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 459 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 00000371E07B30000002000000000000000000000000000000003C5880000000000000B1F000001E00200800000C4CC39E0637F6F7081600A003266364008288293122A009D8203EEC988D2EA2C4F9DB84742A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodoallyl)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-(1-iodoprop-2-enyl)-4-piperidinol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodoprop-2-enyl)piperidin-4-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodoprop-2-enyl)piperidin-4-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodanylprop-2-enyl)piperidin-4-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(6,7-dimethoxyquinazolin-4-yl)-4-(1-iodoallyl)piperidin-4-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H22IN3O3/c1-4-16(19)18(23)5-7-22(8-6-18)17-12-9-14(24-2)15(25-3)10-13(12)20-11-21-17/h4,9-11,16,23H,1,5-8H2,2-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VVILZANJOYZEPR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 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(CC3)(C(C=C)I)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)(C(C=C)I)O)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 1 0 1 0 0 0 0 1 -1