10983327 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 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 17 18 18 18 19 19 20 20 20 21 21 22 23 25 25 26 26 27 27 28 28 29 29 31 31 31 32 32 32 30 15 22 31 24 32 10 11 14 12 13 15 15 18 41 14 23 17 23 12 33 34 13 35 36 37 38 39 40 16 17 19 21 20 42 43 22 44 25 45 46 24 47 24 48 26 27 28 49 29 50 30 51 30 52 53 54 55 56 57 58 1 2 1 1 1 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 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 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 56 57 58 7.9744 5.44 2.866 2.866 6.3465 6.3233 7.172 7.2641 6.358 7.2067 5.4747 7.1951 5.4632 6.358 6.3118 5.4641 5.4641 7.1604 4.5981 8.0206 4.5981 3.732 7.2641 3.732 8.009 8.8692 7.1373 8.8577 7.1257 7.9859 2 2.866 7.816 7.4254 5.2694 4.863 7.4004 7.8069 4.8539 5.2444 7.7125 6.5511 6.9416 4.5981 8.6299 8.2394 4.5981 7.7998 9.4097 6.604 9.391 6.5852 2.31 1.4631 1.69 3.486 2.866 2.246 -6.527 -0.9973 3.527 5.527 2.4924 0.4926 -1.0174 4.0062 5.5617 1.9824 2.0025 0.9825 1.0025 3.4924 -0.5074 4.027 5.027 -2.0173 3.527 -2.5273 5.527 4.027 5.0478 5.027 -3.5272 -4.0372 -4.0172 -5.0371 -5.0171 -5.5271 4.027 6.527 1.8677 2.5626 2.5875 1.9019 0.3975 1.0831 1.1172 0.4224 -0.7136 -1.9026 -2.5974 2.907 -2.642 -1.9472 6.147 5.3599 -3.7334 -3.701 -5.3533 -5.3209 4.564 4.337 3.4901 6.527 7.147 6.527 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 16 16 17 19 21 22 25 25 26 27 28 29 14 23 17 23 16 17 19 21 22 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 598 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A803266374008288293127A009D8A03EEE988D6EA2C5FBDB94342A6ED61BCAE827B0D0930E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26ClN5O3/c1-31-20-13-18-19(14-21(20)32-2)26-15-27-22(18)28-9-11-29(12-10-28)23(30)25-8-7-16-3-5-17(24)6-4-16/h3-6,13-15H,7-12H2,1-2H3,(H,25,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RXHOYSVJBBFAPF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.1724174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26ClN5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NCCC4=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)N3CCN(CC3)C(=O)NCCC4=CC=C(C=C4)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 455.1724174 32 0 0 0 0 0 0 0 1 -1