72676990 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 70 71 72 73 74 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 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 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 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 25 25 26 26 27 27 27 28 28 29 29 31 31 31 32 32 32 33 33 33 34 34 34 21 64 24 30 33 9 10 14 12 15 24 13 18 27 24 31 63 9 10 11 12 35 36 37 38 13 17 39 40 15 16 41 42 21 43 19 20 44 18 26 28 22 45 46 23 47 48 49 50 25 51 52 25 53 54 55 56 29 57 58 59 60 30 61 30 62 32 65 66 34 67 68 69 70 71 72 73 74 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 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 5 13 21 43 3 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 70 71 72 73 74 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 7.2626 8.1286 5.4503 4.8667 8.1286 8.9946 7.2626 8.9946 9.8606 8.9946 9.8606 5.043 5.1397 3.8353 4.014 3.406 10.7267 11.5927 2 12.4587 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 6.652 7.0505 7.7995 7.5917 7.518 7.9166 9.3932 8.5961 7.8732 7.4746 8.5961 9.3932 10.4712 10.0727 10.0727 10.4712 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 9.8606 6.3966 11.1252 10.3281 11.1942 11.9912 1.4348 1.7452 2.5652 12.7687 12.9957 12.1487 3.6471 3.1471 0.0135 -1.2671 1.6471 1.9518 1.6471 0.1471 -0.56 -0.56 0.6471 0.6471 1.6471 -2.2671 2.1471 -2.7671 0.3424 1.1471 -3.7671 -2.2671 3.1471 -4.2671 -2.7671 2.1471 -3.7671 -0.6096 2.9024 1.0556 -0.7249 0.1134 2.1471 1.6471 -0.8981 2.1471 -0.1216 -0.9984 -0.9984 -0.1216 0.0645 0.7548 -2.1594 -2.8497 2.4571 -3.0771 -3.6594 -4.3497 -1.7922 -1.7922 3.0394 3.7297 -4.742 -4.742 -2.8748 -2.1845 -4.3497 -3.6594 -1.1073 3.095 3.4917 2.7098 1.5617 -1.292 1.0271 4.2671 2.6221 2.6221 1.1722 1.1722 -0.6432 -1.4633 -1.1529 1.6102 2.4571 2.684 8 8 8 8 3 8 8 8 8 8 8 6 6 11 11 15 17 17 18 26 28 29 13 18 13 17 21 18 26 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 708 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000005801600000003C608000000000005801F000001E00100800000F2CE19E0633C6F3CC1600A8032462540082882021222008D8A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-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 1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-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&apos;-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-<I>N</I>-propylspiro[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 1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propylspiro[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 1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-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 1'-(cyclohexylmethyl)-7-methoxy-9-methyl-1-methylol-N-propyl-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/C27H40N4O3/c1-4-12-28-26(33)31-18-27(16-30(17-27)14-19-8-6-5-7-9-19)24-21-11-10-20(34-3)13-22(21)29(2)25(24)23(31)15-32/h10-11,13,19,23,32H,4-9,12,14-18H2,1-3H3,(H,28,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGJGMODALZOVRK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.31004115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H40N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C(C1CO)N(C5=C4C=CC(=C5)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C(C1CO)N(C5=C4C=CC(=C5)OC)C 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 2021.05.07 468.31004115 34 1 0 1 0 0 0 0 1 -1