1223 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 20 21 21 22 23 9 50 22 52 6 8 12 5 6 14 15 7 11 13 10 24 8 25 26 27 28 12 16 17 18 29 30 18 19 31 32 20 33 34 35 36 37 38 39 40 17 41 42 43 44 21 22 45 46 47 48 23 49 23 51 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 5 4 7 11 13 3 1 6 3 4 10 24 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 8.8522 2.7976 6.7643 4.5961 5.0739 5.3327 6.3456 7.1227 8.3076 3.2994 3.8528 7.309 4.815 4.5961 3.73 8.2553 9.1463 3.0238 3.7962 5.5222 2.0807 2.8636 2 5.3372 5.961 6.7865 7.4604 7.6751 3.2944 2.6851 7.4484 6.7383 4.2531 4.4594 5.2161 4.5961 3.9761 4.04 3.1931 3.42 7.6399 8.4365 9.5194 9.5691 4.3142 5.0838 5.9606 5.9606 1.5707 9.4714 1.4417 2.2414 2.7397 -3.021 1.1147 2.2949 0.3464 1.3123 -0.4482 0.1811 1.901 1.0012 -0.5193 1.9533 -0.6195 3.2949 2.7949 0.9024 1.3564 0.0399 -1.5594 -1.3266 -0.4022 -2.0232 -1.4407 0.6923 -0.9346 -0.8841 -0.3389 0.4626 1.6212 1.085 2.5574 2.1956 -0.3575 -1.1274 3.2949 3.9149 3.2949 3.3319 3.1049 2.258 0.8268 0.3095 0.8612 1.8098 -1.9001 -1.765 -1.765 -0.8882 -0.0496 2.7072 -1.7104 -3.2949 3 3 8 8 8 8 8 8 5 6 11 11 18 19 21 22 7 10 18 19 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000018000000000000003C6080000000160000C10000001E00000800000E6CC198043206830002008002204200000200002020000888000E08880A262282911384700024C01198980790C0F00FA000010000100000D000068000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5-trien-4-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-13,13-dimethyl-10-[(1-oxidanylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZDXGFIXMPOUDFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.219829168 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H29NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.219829168 23 2 0 2 0 0 0 0 1 -1