69891277 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 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 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 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 18 19 20 20 21 21 22 23 23 24 24 25 11 6 16 43 19 24 5 6 12 13 7 11 26 9 27 8 28 29 10 30 31 15 32 33 14 18 34 14 35 36 37 38 39 40 41 42 17 44 45 17 19 20 46 47 48 21 22 49 22 23 50 25 51 25 52 53 2 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 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 5 4 7 11 26 3 1 6 2 4 9 27 3 1 10 8 18 14 34 2 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 5.4641 7.2265 8.9704 5.4564 4.5923 6.3205 3.7243 2.8602 6.3205 2.8641 4.5961 4.953 5.9597 3.732 7.2265 8.1205 8.1205 2 8.9865 8.9865 9.8525 9.8525 10.7625 9.8685 10.7705 4.5899 6.324 3.324 4.121 2.2501 2.6459 5.7096 6.1114 2.326 4.4173 4.641 5.4888 6.4954 6.2718 5.424 4.1324 3.3353 7.2337 6.8329 7.6311 2.3121 1.4643 1.6879 8.9865 10.3895 11.2958 9.8661 11.3087 2.0227 0.0332 1.0401 0.0227 0.5261 -0.4806 0.0294 0.5327 -1.5222 1.5327 1.5261 -0.8414 0.8868 2.0294 -2.0361 -0.5014 -1.5014 2.0361 -0.0014 -2.0014 -0.5014 -1.5014 0.0054 1.5678 1.047 -0.0939 0.1394 -0.444 -0.4471 0.6428 -0.049 -1.4161 -2.1059 1.2248 -0.5293 -1.3771 -1.1534 0.5748 1.4226 1.1989 2.5028 2.5059 0.6532 -2.5151 -2.5059 2.5718 2.3481 1.5003 -2.6214 -1.8114 -0.3108 2.1878 1.355 8 8 3 3 5 8 8 8 8 8 8 8 8 8 3 3 5 6 10 16 16 17 19 20 21 21 23 24 19 24 4 4 18 17 19 20 21 22 22 23 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C7881000000000000B1F000001E00100000000F2CC19E043EC0F2C81000A803B477440082802031122008D8A13874980860F2C09191942008609000C8C8071C88C08FC0000040000200208000008000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-methyl-2-[1-methyl-1-(1,2,3,4-tetrahydro-1,10-phenanthrolin-2-yl)ethyl]cyclohexanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-methyl-2-[2-(1,2,3,4-tetrahydro-1,10-phenanthrolin-2-yl)propan-2-yl]-1-cyclohexanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>R</I>)-5-methyl-2-[2-(1,2,3,4-tetrahydro-1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-methyl-2-[2-(1,2,3,4-tetrahydro-1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-methyl-2-[2-(1,2,3,4-tetrahydro-1,10-phenanthrolin-2-yl)propan-2-yl]cyclohexan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-methyl-2-[1-methyl-1-(1,2,3,4-tetrahydro-1,10-phenanthrolin-2-yl)ethyl]cyclohexanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H28N2O/c1-14-6-10-17(18(25)13-14)22(2,3)19-11-9-16-8-7-15-5-4-12-23-20(15)21(16)24-19/h4-5,7-8,12,14,17,19,24H,6,9-11,13H2,1-3H3/t14-,17?,19?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YMRJBDJTAKAYIX-ZCGYKAAXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.220163521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H28N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC(C(=O)C1)C(C)(C)C2CCC3=C(N2)C4=C(C=CC=N4)C=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1CCC(C(=O)C1)C(C)(C)C2CCC3=C(N2)C4=C(C=CC=N4)C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.220163521 25 3 1 2 0 0 0 0 1 -1