16746411 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 25 25 26 26 27 27 29 29 31 31 32 32 32 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 18 30 19 32 24 37 30 8 10 12 28 35 36 8 9 15 41 42 43 11 44 45 11 46 47 48 49 13 50 51 14 52 53 16 17 54 55 56 57 18 19 21 22 20 23 24 25 26 58 27 59 24 60 29 31 28 61 28 62 30 63 33 34 64 65 66 38 67 39 68 69 70 71 72 73 74 75 76 77 40 78 40 79 80 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 7 8 9 15 41 3 1 14 13 16 17 54 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 8.0901 4.5981 6.3301 9.8602 8.0622 2.866 8.9282 8.0622 9.7942 8.9282 9.7942 7.1962 7.1962 6.3301 8.9282 6.3301 5.4641 7.1962 5.4641 7.1962 4.5981 5.4641 5.4641 6.3301 8.0901 3.732 4.5981 3.732 8.9962 8.9962 8.0785 3.732 7.2068 8.9387 2.866 2 5.4641 7.1952 8.9271 8.0554 9.4651 7.4516 7.8501 10.0063 10.4048 9.3267 8.5297 10.4048 10.0063 6.5856 6.9841 7.8067 7.4082 6.8671 8.3082 8.9282 9.5482 4.5981 6.001 4.9272 3.1951 4.5981 9.5319 4.042 3.1951 3.422 6.6735 9.4792 2.246 2.866 3.486 2.31 1.4631 1.69 5.7741 4.9272 5.1541 6.6547 9.4605 8.0482 0.1981 0.2328 3.2328 0.2086 -2.7672 -2.7672 -4.2672 -3.7672 -3.7672 -2.2672 -2.7672 -2.2672 -1.2672 -0.7672 -5.2672 0.2328 -1.2672 0.7328 0.7328 1.7328 -0.7672 -2.2672 1.7328 2.2328 2.2674 -1.2672 -2.7672 -2.2672 1.7536 0.712 3.2674 0.7328 3.7573 3.7773 -3.7672 -2.2672 3.7328 4.7572 4.7773 5.2672 -4.5772 -3.6596 -4.3498 -4.3498 -3.6596 -1.7923 -1.7923 -2.8749 -2.1846 -2.1596 -2.8498 -1.3749 -0.6846 -0.4572 -5.2672 -5.8872 -5.2672 -0.1472 -2.5772 2.0428 -0.9572 -3.3872 2.0657 1.2697 1.0428 0.1958 3.4411 3.4736 -3.7672 -4.3872 -3.7672 -1.7303 -1.9572 -2.8042 4.2697 4.0428 3.1958 5.061 5.0935 5.8872 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 14 16 16 17 17 18 19 20 20 21 22 23 25 26 27 29 31 31 33 34 38 39 18 30 15 13 18 19 21 22 20 23 24 25 26 27 24 29 28 28 30 33 34 38 39 40 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 847 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000000000000000000000000000000000000003C60C1020000000000815000001E00000000000D0CC1980632CE83000400880224D248008208002122000888000E6CC80C2722C4B19B863A28E5C015C8E90790F0FE0EA8000208000800005000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[1-[4-(dimethylamino)phenyl]-3-(3-methyl-1-piperidyl)propyl]-5,7-dimethoxy-4-phenyl-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[1-[4-(dimethylamino)phenyl]-3-(3-methyl-1-piperidinyl)propyl]-5,7-dimethoxy-4-phenyl-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenylchromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)propyl]-5,7-dimethoxy-4-phenyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidino)propyl]-5,7-dimethoxy-4-phenyl-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H40N2O4/c1-23-10-9-18-36(22-23)19-17-27(25-13-15-26(16-14-25)35(2)3)32-29(38-4)21-30(39-5)33-28(20-31(37)40-34(32)33)24-11-7-6-8-12-24/h6-8,11-16,20-21,23,27H,9-10,17-19,22H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DIIOKAPUKRNPAJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.29880776 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H40N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCCN(C1)CCC(C2=CC=C(C=C2)N(C)C)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCCN(C1)CCC(C2=CC=C(C=C2)N(C)C)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.29880776 40 2 0 2 0 0 0 0 1 -1