58770626 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 17 8 8 8 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 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 18 19 19 20 21 21 22 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 17 22 27 23 30 13 14 15 10 17 41 15 20 17 24 43 18 20 11 12 32 13 33 34 14 35 36 37 38 39 40 16 18 19 21 22 42 44 23 45 23 25 26 28 46 29 47 48 49 50 31 51 31 52 53 54 55 1 2 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 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 10.6012 8.0437 2.866 2.866 6.3465 6.3118 7.2641 7.1604 6.358 6.3233 5.4632 7.1951 5.4747 7.2067 6.358 5.4641 7.172 5.4641 4.5981 7.2641 4.5981 3.732 3.732 8.0206 8.009 8.8924 2 8.8692 9.7525 2.866 9.741 6.8567 4.8539 5.2444 7.4004 7.8069 5.2694 4.863 7.816 7.4254 5.7713 4.5981 6.6199 7.7998 4.5981 7.4686 8.8995 2.31 1.4631 1.69 8.862 10.293 3.486 2.866 2.246 -5.2921 -1.7623 2.2921 4.2921 1.2575 -1.7423 2.7713 -3.2522 4.3268 -0.7423 -0.2324 -0.2524 0.7676 0.7475 2.2574 2.7921 -2.2523 3.7921 2.2921 3.8129 4.2921 2.7921 3.7921 -3.7622 -4.7621 -3.2722 2.7921 -5.2721 -3.7822 5.2921 -4.7821 -1.0585 -0.1176 -0.8125 -0.8374 -0.1518 1.3526 0.667 0.6328 1.3277 -2.046 1.6721 -3.556 4.125 4.9121 -5.0659 -2.6523 3.329 3.1021 2.2552 -5.892 -3.4784 5.2921 5.9121 5.2921 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 15 16 16 18 19 21 22 24 24 25 26 28 29 15 20 18 20 16 18 19 21 22 23 23 25 26 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C2EC19E2637F6F7C81400A803266374008288293127A009D8A03EEE988D2EA2C5FBDB84342A6ED61BCAE827B0D0130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24ClN5O3/c1-30-19-11-17-18(12-20(19)31-2)24-13-25-21(17)28-9-7-16(8-10-28)27-22(29)26-15-5-3-14(23)4-6-15/h3-6,11-13,16H,7-10H2,1-2H3,(H2,26,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VEVBXUOMEVJKMM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.1567673 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24ClN5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)NC(=O)NC4=CC=C(C=C4)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)NC(=O)NC4=CC=C(C=C4)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.1567673 31 0 0 0 0 0 0 0 1 -1