60190103 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 8 8 8 8 7 7 7 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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 24 24 25 25 25 27 27 27 28 28 28 19 49 20 22 26 28 9 14 20 15 16 22 13 18 40 9 10 11 12 29 30 13 17 15 31 32 16 33 34 14 19 35 36 37 38 39 18 21 23 41 42 25 24 43 27 26 44 26 45 46 47 48 50 51 52 53 54 55 1 1 2 2 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 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 14 5 13 19 35 1 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 6.3966 8.9946 6.3966 2.411 8.1286 7.2626 5.4503 7.2626 8.1286 6.3966 6.3966 8.1286 6.3966 7.2626 6.3966 8.1286 5.4503 4.8667 7.2626 8.9946 5.043 7.2626 3.8353 4.014 9.8606 3.406 8.1286 2 8.3406 8.7392 6.1845 5.786 8.7392 8.3406 7.7995 5.786 6.1845 8.3406 8.7392 5.2577 7.8732 7.4746 5.4128 3.4771 3.7635 9.5506 10.3976 10.1707 6.3966 7.8186 8.6655 8.4386 1.4348 1.7452 2.5652 3.19 2.69 -3.81 -0.4436 1.19 -2.31 1.4947 -0.31 0.19 0.19 -0.81 -0.81 1.19 1.69 -1.81 -1.81 -0.1147 0.69 2.69 1.69 -1.0667 -3.31 0.5985 -1.182 1.19 -0.3438 -3.81 -1.3552 -0.3926 0.2977 -0.2274 -0.9177 -0.9177 -0.2274 2 -1.7023 -2.3926 -2.3926 -1.7023 2.084 2.5823 3.2726 -1.5644 1.1046 -1.7491 0.6531 0.88 1.7269 3.81 -4.3469 -4.12 -3.2731 -1.1004 -1.9204 -1.61 8 8 8 8 5 8 8 8 8 8 8 7 7 10 10 14 17 17 18 21 23 24 13 18 13 17 19 18 21 23 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C588000000000005801F000001E00100800000E2CE19E0632C6F3C99600A803257254008288202122200899203E6C980E76E2C4B19B94702866D619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>S</I>)-2-acetyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-ethanoyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-2-acetyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H27N3O4/c1-13(26)23-8-6-21(7-9-23)12-24(14(2)27)18(11-25)20-19(21)16-5-4-15(28-3)10-17(16)22-20/h4-5,10,18,22,25H,6-9,11-12H2,1-3H3/t18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KSUCOPAQSITWKT-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.20015635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H27N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.20015635 28 1 1 0 0 0 0 0 1 -1