4215737 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 6 6 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 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 14 14 15 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 30 30 30 6 9 13 29 30 10 13 40 17 20 7 10 31 8 32 33 9 34 35 36 37 38 39 12 13 18 16 17 15 22 23 41 16 19 42 21 20 43 21 44 24 45 46 47 48 49 50 51 25 26 27 52 28 53 29 54 29 55 56 57 58 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 6 1 7 10 31 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 48 49 50 51 52 53 54 55 56 57 58 9.0437 5.532 10.7282 7.2641 6.3981 8.1301 8.2346 9.2128 9.7128 7.2641 6.3981 5.532 6.3981 2.868 3.732 4.6381 5.532 7.2641 3.732 7.2641 4.6381 2 2.8718 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 10.7282 8.1626 8.1698 7.6146 9.7792 9.0212 10.1277 10.2144 7.052 6.6535 7.801 2.3322 4.6453 7.801 3.1963 4.6453 1.6921 1.4619 2.3079 3.4918 2.8742 2.2518 8.9962 7.5932 10.3991 8.9962 10.1082 10.7282 11.3482 2.742 1.6488 -3.3512 1.6488 -1.8512 3.1488 4.1433 4.3512 3.4852 2.6488 0.1488 -0.3512 1.1488 0.1729 -0.3304 0.1834 -1.3512 -0.3512 -1.372 -1.3512 -1.8859 -0.3237 1.1729 -1.8512 -1.3512 -2.8512 -1.8512 -3.3512 -2.8512 -4.3512 2.5296 4.7599 4.1433 4.6034 4.9409 3.0244 3.8496 3.2314 2.5411 1.3388 0.485 0.8034 -0.0412 -1.6841 -2.5058 0.2144 -0.6317 -0.8619 1.1705 1.7929 1.1753 -0.7312 -3.1612 -1.5412 -3.9712 -4.3512 -4.9712 -4.3512 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 11 11 12 12 15 15 17 18 19 24 24 25 26 27 28 17 20 10 12 18 16 17 16 19 21 20 21 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001200000003C6080000000000000B1F400001E00100000000D1CE19E0632C6F2C81400A803257254008288202522200898A13E6CD80E26F2C4B59B87312864D611D8E9879CD8E38EA8000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-isopropyl-2-(4-methoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methoxyphenyl)-N-(2-oxolanylmethyl)-6-propan-2-yl-4-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methoxyphenyl)-<I>N</I>-(oxolan-2-ylmethyl)-6-propan-2-ylquinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-6-propan-2-ylquinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-6-propan-2-yl-quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-isopropyl-2-(4-methoxyphenyl)-N-(tetrahydrofurfuryl)cinchoninamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28N2O3/c1-16(2)18-8-11-23-21(13-18)22(25(28)26-15-20-5-4-12-30-20)14-24(27-23)17-6-9-19(29-3)10-7-17/h6-11,13-14,16,20H,4-5,12,15H2,1-3H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YWCFYJUATZTKSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.20999276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC2=C(C=C1)N=C(C=C2C(=O)NCC3CCCO3)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC2=C(C=C1)N=C(C=C2C(=O)NCC3CCCO3)C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.20999276 30 1 0 1 0 0 0 0 1 -1