60190402 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 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 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 15 15 16 17 17 18 18 19 21 21 22 23 23 24 24 25 25 26 26 26 28 28 29 30 31 31 31 32 32 32 33 33 33 21 51 20 22 27 31 10 29 12 13 20 14 17 22 16 19 41 20 28 46 30 12 13 14 15 34 35 36 37 38 39 16 18 17 21 40 19 23 24 42 43 26 25 44 27 45 27 47 48 49 50 29 30 32 33 52 53 54 55 56 57 58 59 60 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 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 17 7 21 16 40 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 6.3966 6.3966 8.9946 2.411 7.6286 7.2626 8.1286 5.4503 8.1286 8.6286 7.2626 6.5555 7.9697 8.1286 6.3966 6.3966 7.2626 5.4503 4.8667 7.2626 7.2626 8.9946 5.043 3.8353 4.014 9.8606 3.406 8.1286 7.3196 8.9376 2 6.3685 9.8887 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 5.2577 7.8732 7.4746 5.4128 3.4771 8.6655 3.7635 9.5506 10.3976 10.1707 6.3966 1.4348 1.7452 2.5652 6.5601 5.7789 6.1769 10.0803 10.4783 9.6971 4.1665 -2.2477 3.6665 0.5329 -4.7865 -0.7477 2.1665 2.4713 -2.2477 -4.7865 0.6665 -0.0406 -0.0406 1.1665 1.1665 2.1665 2.6665 0.8618 1.6665 -1.7477 3.6665 2.6665 -0.0902 1.5751 -0.2055 2.1665 0.6328 -3.2477 -3.8355 -3.8355 -0.3787 -3.5264 -3.5264 0.3978 -0.479 -0.479 0.3978 0.5839 1.2742 2.9765 3.0606 3.5589 4.2491 -0.5878 2.0812 -1.9377 -0.7726 1.6296 1.8565 2.7035 4.7865 -0.1238 -0.9439 -0.6335 -2.9368 -3.3349 -4.1161 -4.1161 -3.3349 -2.9368 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 5 5 8 8 10 15 15 17 18 18 19 23 24 25 28 28 10 29 16 19 30 16 18 21 19 23 24 25 27 27 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 776 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000580162C000003C400000000000005801FC00001E00140800000E2CE19E0633C6F3D99600A903A5725600828820253220289921BF7CDA8E76FAC4F1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-acetyl-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-acetyl-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>)-2-acetyl-<I>N</I>-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-acetyl-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethanoyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-2-acetyl-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N5O5/c1-12-20(13(2)33-26-12)25-22(31)27-9-23(10-27)11-28(14(3)30)18(8-29)21-19(23)16-6-5-15(32-4)7-17(16)24-21/h5-7,18,24,29H,8-11H2,1-4H3,(H,25,31)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FGZNAVGNXMARBU-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.20121898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)C 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 2021.05.07 453.20121898 33 1 1 0 0 0 0 0 1 -1