68918241 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 28 29 30 31 31 31 17 29 31 5 6 17 11 18 20 7 14 32 8 15 33 8 34 35 36 37 10 12 21 22 11 38 39 13 16 40 41 16 19 23 42 43 24 44 45 46 47 18 48 49 20 25 26 50 51 52 53 54 55 27 56 57 28 58 59 30 60 29 61 62 63 64 65 66 67 30 68 69 70 71 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 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 3 14 7 32 2 1 6 3 15 8 33 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 4.5883 2.8156 5.4543 6.3203 4.6453 6.2633 4.9543 5.9543 8.8477 8.1447 7.1293 8.5258 6.8203 3.6942 7.2144 7.5053 5.4543 6.3203 5.8203 5.5113 9.7999 9.5882 2.9511 7.9575 5.1353 4.4959 2 8.9086 3.7929 4.1148 2.1436 4.5483 6.3603 5.0191 4.3478 6.5607 5.8895 8.6671 7.9051 8.5442 9.1395 3.2056 3.9853 6.9233 7.7029 6.9753 7.7316 6.9309 6.5324 9.6106 10.3903 9.9892 10.0049 10.0474 9.1716 3.4396 2.66 8.2486 7.4689 5.3337 4.3111 1.8084 1.4103 2.1916 8.717 9.4982 9.1001 3.7017 1.6845 1.727 2.6028 0.1424 -1.7702 1.6424 -0.8576 2.2302 2.2302 3.1812 3.1812 -1.9818 -1.2132 -1.4454 -2.9725 -2.3965 1.9211 1.9211 -3.1812 0.6424 0.1424 -2.3965 -1.4454 -2.2872 -1.3099 2.5903 2.5903 -3.1812 -1.2132 2.2812 2.2812 -1.9818 -2.9725 -2.5107 1.6178 1.6178 3.7978 3.3101 3.3101 3.7978 -0.8792 -0.6413 -3.5922 -3.0604 1.5394 1.3737 1.3737 1.5394 -3.503 -3.7584 0.0347 0.725 -2.8776 -2.4765 -1.6968 -1.769 -0.8932 -0.8507 2.972 3.1377 3.1377 2.972 -3.7686 -0.6213 2.8709 2.0897 1.6916 1.6916 2.0897 2.8709 -3.4348 -2.0941 -2.9699 -2.9274 8 8 5 6 8 8 8 8 8 8 8 8 4 4 5 6 11 13 19 19 20 25 26 29 11 20 14 15 13 19 20 25 26 30 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 606 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3000000000000000000000000000000162C0000030600000000000005801F000001E00000000000E2CC19E0632C6F30C1400A8032572540082882021222008D820BE6C980C66E2C4B1BB94302866C619C8E80790D0F30FA000000200020000C000008400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-2-(7-methoxy-2,2-dimethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,5S)-2,5-dipropyl-1-pyrrolidinyl]-2-(7-methoxy-2,2-dimethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>,5<I>S</I>)-2,5-dipropylpyrrolidin-1-yl]-2-(7-methoxy-2,2-dimethyl-3,4-dihydro-1<I>H</I>-carbazol-9-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-2-(7-methoxy-2,2-dimethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,5S)-2,5-dipropylpyrrolidin-1-yl]-2-(7-methoxy-2,2-dimethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,5S)-2,5-dipropylpyrrolidino]-2-(7-methoxy-2,2-dimethyl-3,4-dihydro-1H-carbazol-9-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H40N2O2/c1-6-8-19-10-11-20(9-7-2)29(19)26(30)18-28-24-16-21(31-5)12-13-22(24)23-14-15-27(3,4)17-25(23)28/h12-13,16,19-20H,6-11,14-15,17-18H2,1-5H3/t19-,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QVYOGQUSAQMEQO-PMACEKPBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.308978523 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H40N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1CCC(N1C(=O)CN2C3=C(CCC(C3)(C)C)C4=C2C=C(C=C4)OC)CCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC[C@H]1CC[C@@H](N1C(=O)CN2C3=C(CCC(C3)(C)C)C4=C2C=C(C=C4)OC)CCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.308978523 31 2 2 0 0 0 0 0 1 -1