71760645 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 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 28 28 28 29 29 29 30 30 31 31 31 18 62 19 27 31 9 10 17 12 14 19 13 16 21 19 22 50 9 10 11 12 32 33 34 35 13 15 36 37 14 18 38 16 20 23 39 40 41 42 43 26 44 45 46 47 24 25 48 27 49 28 51 52 29 53 54 27 55 30 56 57 30 58 59 60 61 63 64 65 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 5 18 13 38 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 6.3966 8.9946 2.411 7.2626 8.1286 5.4503 9.8606 7.2626 6.5555 7.9697 6.3966 8.1286 6.3966 7.2626 5.4503 4.8667 7.2626 7.2626 8.9946 5.043 5.1397 10.7267 3.8353 11.5927 10.7267 4.014 3.406 12.4587 11.5927 12.4587 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 6.6426 7.2626 7.8826 7.8732 7.4746 5.4128 5.729 4.9471 4.5504 10.1897 3.4771 9.8606 11.1942 11.9912 10.5146 10.1161 3.7635 12.6708 13.0693 11.9912 11.1942 13.0693 12.6708 6.3966 1.4348 1.7452 2.5652 2.6471 2.1471 -0.9865 -2.2671 0.6471 0.9518 0.6471 -0.8529 -1.56 -1.56 -0.3529 -0.3529 0.6471 1.1471 -0.6576 0.1471 -3.2671 2.1471 1.1471 -1.6096 1.9024 1.1471 0.0557 0.6471 2.1471 -1.7249 -0.8866 1.1471 2.6471 2.1471 -1.8981 -1.1216 -1.9984 -1.9984 -1.1216 -0.9355 -0.2452 1.4571 -3.2671 -3.8871 -3.2671 2.0394 2.7297 -2.1073 2.095 2.4917 1.7098 1.4571 0.5617 0.0271 0.1722 0.1722 2.7297 2.0394 -2.292 0.5645 1.2548 3.1221 3.1221 2.0394 2.7297 3.2671 -1.6432 -2.4633 -2.1529 8 8 8 8 6 8 8 8 8 8 8 6 6 11 11 14 15 15 16 20 23 26 13 16 13 15 18 16 20 23 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 663 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000005801600000003C608000000000005801F000001E00100800000E2CE19E0633C6F3CC1600A8032462540082882021222008D8A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N-cyclohexyl-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N-cyclohexyl-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[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>)-<I>N</I>-cyclohexyl-1-(hydroxymethyl)-7-methoxy-1&apos;,9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N-cyclohexyl-1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N-cyclohexyl-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N-cyclohexyl-7-methoxy-1',9-dimethyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H34N4O3/c1-26-13-24(14-26)15-28(23(30)25-16-7-5-4-6-8-16)20(12-29)22-21(24)18-10-9-17(31-3)11-19(18)27(22)2/h9-11,16,20,29H,4-8,12-15H2,1-3H3,(H,25,30)/t20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PJLBEJHIMSFBIF-FQEVSTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.26309096 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H34N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.26309096 31 1 1 0 0 0 0 0 1 -1