60187474 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 8 8 8 8 8 7 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 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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 22 22 23 24 24 26 26 27 27 27 28 28 30 30 30 31 31 32 33 34 34 34 35 35 35 36 36 36 22 56 23 25 29 34 10 32 12 16 23 18 19 25 17 21 48 25 31 57 33 12 13 14 15 37 38 17 20 18 39 40 19 41 42 17 22 43 44 45 46 47 21 24 26 49 50 27 28 51 29 52 30 53 54 29 55 58 59 60 32 33 35 36 61 62 63 64 65 66 67 68 69 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 6 17 22 43 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 6.3966 8.9946 6.3966 2.411 7.6286 8.1286 7.2626 5.4503 8.1286 8.6286 7.2626 8.1286 6.3966 6.3966 8.1286 7.2626 6.3966 6.3966 8.1286 5.4503 4.8667 7.2626 8.9946 5.043 7.2626 3.8353 9.8606 4.014 3.406 10.7267 8.1286 7.3196 8.9376 2 6.3685 9.8887 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 9.4621 10.2592 3.7635 6.3966 8.6655 11.0367 11.2636 10.4167 1.4348 1.7452 2.5652 6.5601 5.7789 6.1769 10.0803 10.4783 9.6971 4.4594 3.9594 -2.5406 0.8258 -5.0794 2.4594 -1.0406 2.7642 -2.5406 -5.0794 0.9594 1.4594 1.4594 0.4594 0.4594 2.9594 2.4594 -0.5406 -0.5406 1.1547 1.9594 3.9594 2.9594 0.2027 -2.0406 1.868 2.4594 0.0874 0.9257 2.9594 -3.5406 -4.1284 -4.1284 -0.0858 -3.8194 -3.8194 0.8768 1.5671 1.042 0.3518 0.3518 1.042 3.2694 -0.4329 -1.1232 -1.1232 -0.4329 3.3535 3.8518 4.542 -0.2949 2.374 1.9845 1.9845 -0.4797 5.0794 -2.2306 2.4225 3.2694 3.4964 0.1691 -0.651 -0.3406 -3.2297 -3.6278 -4.409 -4.409 -3.6278 -3.2297 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 5 5 8 8 10 13 13 16 20 20 21 24 26 28 31 31 10 32 17 21 33 17 20 22 21 24 26 28 29 29 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 821 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800000000000000000000000000000162C000003C588000000000005801FC00001E00140800000E2CE19E0633C6F3D99600A903A5725600828820253220289921BF7CDA8E76FAC4B1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-2-propanoyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-2-(1-oxopropyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>)-<I>N</I>-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-2-propanoylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-2-propanoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-2-propanoyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-1-methylol-2-propionyl-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H33N5O5/c1-5-21(33)31-14-26(8-10-30(11-9-26)25(34)28-23-15(2)29-36-16(23)3)22-18-7-6-17(35-4)12-19(18)27-24(22)20(31)13-32/h6-7,12,20,27,32H,5,8-11,13-14H2,1-4H3,(H,28,34)/t20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VMAIHIRLRJTNCQ-HXUWFJFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.24816917 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC2(CCN(CC2)C(=O)NC3=C(ON=C3C)C)C4=C(C1CO)NC5=C4C=CC(=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC2(CCN(CC2)C(=O)NC3=C(ON=C3C)C)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.24816917 36 1 1 0 0 0 0 0 1 -1