11059269 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 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 17 18 18 19 19 19 20 20 21 22 24 24 25 25 26 26 27 27 28 28 29 29 29 31 31 31 30 15 21 29 23 31 10 11 14 12 13 15 15 19 40 14 22 17 22 12 32 33 13 34 35 36 37 38 39 16 17 18 20 21 41 24 42 43 23 44 23 45 25 26 27 46 28 47 30 48 30 49 50 51 52 53 54 55 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 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 10.6012 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 4.5981 7.1604 4.5981 3.732 7.2641 3.732 8.0206 8.8924 8.009 9.7525 8.8692 2 9.741 2.866 7.816 7.4254 5.2694 4.863 7.4004 7.8069 4.8539 5.2444 7.7125 4.5981 6.5511 6.9416 4.5981 7.7998 8.8995 7.4686 10.293 8.862 2.31 1.4631 1.69 3.486 2.866 2.246 -5.2921 -2.2322 2.2921 4.2921 1.2575 -0.7423 -2.2523 2.7713 4.3268 0.7475 0.7676 -0.2524 -0.2324 2.2574 -1.7423 2.7921 3.7921 2.2921 -3.2522 4.2921 2.7921 3.8129 3.7921 -3.7622 -3.2722 -4.7621 -3.7822 -5.2721 2.7921 -4.7821 5.2921 0.6328 1.3277 1.3526 0.667 -0.8374 -0.1518 -0.1176 -0.8125 -1.9485 1.6721 -3.1375 -3.8323 4.9121 4.125 -2.6523 -5.0659 -3.4784 -5.892 3.329 3.1021 2.2552 5.2921 5.9121 5.2921 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 18 20 21 24 24 25 26 27 28 14 22 17 22 16 17 18 20 21 23 23 25 26 27 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 584 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 1 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 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A803266374008288293127A009D8A03EEE988D6EA2C5FBDB94342A6EC61BCAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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>-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-(4-chlorobenzyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide 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)25-14-26-21(17)27-7-9-28(10-8-27)22(29)24-13-15-3-5-16(23)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FFDNBPMZHAVDKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 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)N3CCN(CC3)C(=O)NCC4=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)NCC4=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 2021.10.14 441.1567673 31 0 0 0 0 0 0 0 1 -1