60292411 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 8 8 8 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 8 14 22 29 23 30 11 12 13 13 16 13 18 18 48 49 9 10 31 11 32 33 12 34 35 36 37 38 39 15 40 41 19 42 43 17 20 18 21 24 25 22 44 23 45 23 26 46 27 47 28 50 28 51 52 53 54 55 56 57 58 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 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 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 10.7282 2.868 2.868 8.1301 6.3981 7.2641 6.3981 9.8622 9.8622 8.9962 8.9962 8.1301 7.2641 11.5942 12.4602 5.532 5.532 6.3981 13.3263 4.6381 4.6381 3.732 3.732 14.1923 13.3263 15.0583 14.1923 15.0583 2.8718 2 10.3991 10.0742 10.4728 9.3947 8.5976 8.5976 9.3947 7.9181 7.5195 11.1957 11.9928 12.8588 12.0617 4.6453 4.6453 14.1923 12.7893 6.935 5.8611 15.5953 14.1923 15.5953 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 2.405 0.9292 -1.1192 0.905 0.905 -0.595 -2.095 1.905 0.905 2.405 0.405 1.905 0.405 1.905 2.405 0.405 -0.595 -1.095 1.905 0.9397 -1.1297 0.4258 -0.6158 2.405 0.905 1.905 0.405 0.905 1.9291 -0.6225 1.595 0.3224 1.0127 2.88 2.88 -0.0699 -0.0699 2.4876 1.7973 1.43 1.43 2.88 2.88 1.5596 -1.7496 3.025 0.595 -2.405 -2.405 2.215 -0.215 0.595 1.9268 2.5491 1.9315 -0.0844 -0.3146 -1.1606 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 16 16 17 17 19 19 20 21 22 24 25 26 27 13 16 13 18 17 20 18 21 24 25 22 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 511 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C1CE19E0633F6F7481400A003266264008288292122A00998203EEC988D2EA2C4F9DB86342A6EC01BCAE827B0D0B30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-(2-phenylethoxy)-1-piperidyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-(2-phenylethoxy)-1-piperidinyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-(2-phenylethoxy)piperidin-1-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-(2-phenylethoxy)piperidin-1-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-(2-phenylethoxy)piperidin-1-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6,7-dimethoxy-2-(4-phenethoxypiperidino)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N4O3/c1-28-20-14-18-19(15-21(20)29-2)25-23(26-22(18)24)27-11-8-17(9-12-27)30-13-10-16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3,(H2,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OBAVOQCPEYXMSN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.21614077 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)OCCC4=CC=CC=C4)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)OCCC4=CC=CC=C4)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.21614077 30 0 0 0 0 0 0 0 1 -1