70227422 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 27 27 28 28 29 30 31 31 31 32 32 33 33 33 34 34 35 36 36 36 37 38 38 39 39 40 40 41 41 42 42 43 43 44 45 45 46 46 47 27 32 26 90 26 37 9 10 58 21 28 74 31 35 36 35 43 11 12 48 13 14 49 15 50 51 16 52 53 17 54 55 18 56 57 19 59 60 19 61 62 20 63 64 20 65 66 67 68 69 70 22 26 71 23 72 73 24 25 29 75 30 76 29 30 33 34 77 78 32 79 80 81 82 83 84 85 37 86 39 87 88 89 38 41 42 40 91 44 92 45 93 46 94 44 95 96 47 97 47 98 99 1 1 1 1 2 2 1 1 1 1 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 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 21 6 22 26 71 3 1 28 6 33 34 37 86 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 9.8203 12.4184 11.5523 13.2844 1.4766 10.6863 8.0882 8.9542 1.4766 2.3426 0.6106 2.3426 3.2087 2.3426 0.6106 2.3426 4.0747 3.2087 1.4766 4.0747 10.6863 9.8203 9.8203 10.6863 8.9542 11.5523 9.8203 11.5523 10.6863 8.9542 8.9542 8.9542 12.4184 11.5523 8.0882 7.2222 12.4184 12.4184 7.2222 7.2222 13.2844 11.5523 8.9542 8.0882 13.2844 11.5523 12.4184 2.0135 1.8057 0.3985 0 2.9532 2.5547 2.8101 3.6072 2.1306 1.732 0.9397 0 0.3985 2.5547 2.9532 4.2867 4.6853 3.6072 2.8101 1.0781 1.8751 4.6853 4.2867 11.2232 9.6082 9.2097 10.1494 11.2232 8.4173 11.2232 8.4173 9.1663 9.5648 8.7422 8.3437 12.1084 12.9553 12.7284 11.0154 7.5322 6.6853 6.9122 12.9553 6.6853 6.6853 13.8213 11.0154 9.4912 8.0882 13.8213 11.0154 12.4184 5.62 10.12 8.62 12.62 8.87 11.12 3.62 2.12 7.87 9.37 7.37 7.37 8.87 10.37 6.37 6.37 9.37 10.87 5.87 10.37 10.12 9.62 8.62 8.12 8.12 9.62 6.62 11.62 7.12 7.12 4.12 5.12 11.12 12.62 2.62 4.12 13.12 14.12 2.12 1.12 14.62 14.62 1.12 0.62 15.62 15.62 16.12 8.18 9.68 7.9526 7.2623 7.2623 7.9526 8.395 8.395 10.9526 10.2623 9.18 6.4777 5.7874 5.7874 6.4777 8.7874 9.4777 11.3449 11.3449 5.395 5.395 10.2623 10.9526 10.43 10.2026 9.5123 11.43 8.43 8.43 6.81 6.81 3.5374 4.2277 5.7026 5.0123 10.5831 10.81 11.6569 12.93 4.6569 4.43 3.5831 9.81 2.43 0.81 14.31 14.31 0.81 0 15.93 15.93 16.74 8 8 3 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 21 23 23 24 25 27 27 28 35 38 38 39 40 41 42 43 45 46 35 43 22 24 25 29 30 29 30 34 39 41 42 40 44 45 46 44 47 47 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 785 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FB8000000000000000000000000000000000000003C60C182000000000001D000001E00100800000C2CE19A063FBE93C81600A802B6F76C0082882935222009D8A1BE6CD88E26F2C4BDBB877928ECD013D8E9E798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-cyclohexylcyclohexanamine;2-[(1-methyl-3-oxo-3-phenyl-prop-1-enyl)amino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxidanylidene-4-phenyl-but-2-en-2-yl)amino]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 dicyclohexylamine;2-[(3-keto-1-methyl-3-phenyl-prop-1-enyl)amino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H29N3O4.C12H23N/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);11-13H,1-10H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QACBXWKOMVOZLD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.39885615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C39H52N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)C(=O)O.C1CCC(CC1)NC2CCCCC2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)C(=O)O.C1CCC(CC1)NC2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.39885615 47 1 0 1 1 0 1 0 2 -1