49790960 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 59 8 8 8 8 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 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 27 29 29 29 30 30 30 31 31 31 32 32 32 8 11 14 26 31 28 32 14 20 39 11 17 21 29 30 9 12 14 10 33 34 11 13 35 36 37 15 16 18 19 17 38 40 22 41 23 42 24 25 22 23 43 44 26 45 27 46 28 28 47 48 49 50 51 52 53 54 55 56 57 58 59 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 9 12 14 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 59 4.6783 6.9844 7.3754 9.2024 5.9664 2.866 2.866 5.2619 4.6783 3.732 3.732 6.0709 2.866 6.0709 2.866 2 2 2 3.732 6.7754 2.866 2 3.732 6.6709 7.6889 7.4799 8.498 8.3934 2 3.732 6.4618 10.116 5.2156 4.4272 6.4353 6.5725 5.7065 1.4631 5.4 1.4631 1.4631 4.269 1.4631 4.269 6.1045 7.7537 9.0643 2.31 1.4631 1.69 4.042 4.269 3.422 6.2096 5.8954 6.714 10.3682 10.6824 9.8638 -0.9779 -0.3542 -4.9201 -4.1066 -1.7555 -1.1732 4.8268 -0.1732 0.6316 0.3268 -0.6732 0.4146 0.8268 -0.761 1.8268 0.3268 -0.6732 2.3268 2.3268 -2.3433 3.8268 3.3268 3.3268 -3.3378 -1.9365 -3.9256 -2.5243 -3.5188 5.3268 5.3268 -5.3268 -3.6999 0.9408 1.1985 -0.087 0.779 0.9162 0.6368 -2.0076 -0.9832 2.0168 2.0168 3.6368 3.6368 -3.59 -1.3199 -2.2721 5.8638 5.6368 4.7899 4.7899 5.6368 5.8638 -4.7604 -5.579 -5.8932 -4.2663 -3.4477 -3.1335 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 10 10 13 15 15 16 18 19 20 20 21 21 24 25 26 27 11 17 12 11 13 16 18 19 17 22 23 24 25 22 23 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 639 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B38000000000000000000000000000001200000003C608000000000005801D000001E00100000000C4CC19A063EC693C81400A8023577540282882031222008D8217EEC980F2672C4B19F8F382AE6D419DAE807B8DDF38E88400002000040001080000400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-3<I>H</I>-furo[2,3-b]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27N3O4/c1-25(24(29)27-17-8-11-21(30-4)22(14-17)31-5)15-20-19(12-13-26-23(20)32-25)16-6-9-18(10-7-16)28(2)3/h6-14H,15H2,1-5H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JXTYODTVJPDGEU-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 2021.05.07 433.20015635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C=CN=C2O1)C3=CC=C(C=C3)N(C)C)C(=O)NC4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C=CN=C2O1)C3=CC=C(C=C3)N(C)C)C(=O)NC4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.20015635 32 1 0 1 0 0 0 0 1 -1