60194030 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 8 8 8 8 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 16 18 18 19 19 19 20 20 20 21 21 22 23 23 24 25 25 26 26 27 27 29 30 30 31 31 32 32 33 33 33 34 17 23 55 24 28 33 10 11 17 12 15 24 14 22 47 29 32 10 11 12 13 35 36 37 38 39 40 14 18 15 23 41 17 19 20 42 22 25 21 43 44 21 45 46 48 49 26 50 51 29 27 52 28 53 28 54 30 31 56 34 57 34 58 59 60 61 62 2 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 15 6 14 23 41 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 6.3966 6.3966 8.9946 2.411 7.2626 8.1286 5.4503 10.7267 7.2626 6.5555 7.9697 8.1286 6.3966 6.3966 7.2626 8.1286 7.2626 5.4503 8.3874 9.0945 9.3534 4.8667 7.2626 8.9946 5.043 3.8353 4.014 3.406 9.8606 9.8606 10.7267 11.5927 2 11.5927 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 8.2095 7.7886 8.5479 9.6934 8.9341 5.2577 9.5138 9.9522 7.8732 7.4746 5.4128 3.4771 3.7635 6.3966 9.3237 10.7267 12.1296 1.4348 1.7452 2.5652 12.1296 -3.0341 3.3801 2.8801 -0.2535 -1.5341 1.3801 1.6848 1.8801 -0.1199 -0.827 -0.827 0.3801 0.3801 1.3801 1.8801 -3.0341 -2.5341 0.0753 -4.0001 -2.7753 -3.7412 0.8801 2.8801 1.8801 -0.8766 0.7886 -0.9919 -0.1537 1.3801 0.3801 -0.1199 1.3801 -1.1651 0.3801 -0.3886 -1.2654 -1.2654 -0.3886 -0.2025 0.4877 2.1901 -2.4194 -4.1605 -4.5989 -2.6149 -2.1764 2.2741 -4.3401 -3.5808 2.7724 3.4627 -1.3743 1.2947 -1.5591 4.0001 0.0701 -0.7399 1.6901 -0.9103 -1.7303 -1.42 0.0701 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 7 7 8 8 13 13 15 18 18 22 25 26 27 29 30 31 32 14 22 29 32 14 18 23 22 25 26 27 28 28 30 31 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 798 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000007881600000003C588000000000005801FC00001E00100800000F2CE19E063EC6F3C99600A8033577540082882037222008D921BE6CD80E76F2C4F5BB94712866D619D8E98798D8F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(pyridine-2-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[oxo(2-pyridinyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclobutyl-[(1<I>S</I>)-1-(hydroxymethyl)-7-methoxy-2-(pyridine-2-carbonyl)spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(pyridine-2-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-pyridin-2-ylcarbonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclobutyl-[(1S)-7-methoxy-1-methylol-2-picolinoyl-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28N4O4/c1-34-17-8-9-18-20(11-17)28-23-21(12-31)30(25(33)19-7-2-3-10-27-19)15-26(22(18)23)13-29(14-26)24(32)16-5-4-6-16/h2-3,7-11,16,21,28,31H,4-6,12-15H2,1H3/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BDBXTZXUAZWGDX-OAQYLSRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.21105539 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)C5CCC5)C(=O)C6=CC=CC=N6)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)C5CCC5)C(=O)C6=CC=CC=N6)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.21105539 34 1 1 0 0 0 0 0 1 -1