72677845 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 75 76 77 78 79 80 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 29 29 30 30 31 31 32 32 34 34 35 36 37 37 37 38 38 38 39 39 39 25 71 28 33 37 9 35 15 16 19 13 18 28 17 22 54 28 34 70 36 11 12 13 14 15 40 41 16 42 43 44 45 17 21 46 47 48 49 18 25 50 20 51 52 23 24 53 22 30 31 26 55 56 27 57 58 59 60 29 61 62 29 63 64 65 66 32 67 33 68 33 69 35 36 38 39 72 73 74 75 76 77 78 79 80 1 1 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 1 1 2 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 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 18 6 17 25 50 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 75 76 77 78 79 80 6.3966 8.9946 2.411 12.3094 7.2626 8.1286 5.4503 9.8606 11.8094 7.2626 6.3966 8.1286 8.1286 6.3966 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 3.8353 4.014 3.406 10.7267 11.6402 10.8312 2 11.8481 10.0881 6.1845 5.786 8.7392 8.3406 8.3406 8.7392 5.786 6.1845 8.3406 8.7392 7.7995 6.652 7.0505 7.5917 5.2577 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 3.4771 3.7635 9.8606 6.3966 1.4348 1.7452 2.5652 11.2417 11.977 12.4546 10.5029 9.6273 9.6732 3.94 3.44 0.3064 2.7764 -1.56 1.94 2.2447 1.94 3.6424 0.44 -0.06 -0.06 0.94 0.94 -1.06 -1.06 1.94 2.44 -2.56 -3.06 0.6353 1.44 -4.06 -2.56 3.44 -4.56 -3.06 2.44 -4.06 -0.3167 1.3486 -0.432 0.4062 2.44 2.0333 3.4345 -0.6052 1.0551 4.1036 0.5226 -0.1677 -0.1677 0.5226 0.3574 1.0477 -0.9523 -1.6426 -1.6426 -0.9523 2.75 -2.4523 -3.1426 -3.37 2.834 -3.9523 -4.6426 -2.085 -2.085 3.3323 4.0226 -5.035 -5.035 -3.1677 -2.4774 -4.6426 -3.9523 -0.8144 1.8546 -0.9991 1.32 4.56 -0.3504 -1.1704 -0.86 0.9262 0.4487 1.184 4.5644 4.5185 3.6429 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 4 4 7 7 9 14 14 18 21 21 22 30 31 32 34 34 9 35 17 22 36 17 21 25 22 30 31 32 33 33 35 36 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 847 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB800000000000000000000000000000162C000003C788100000000005801FC00001E00140800000F2CE19E0633C6F3D99600A903A4725600828820253220289921BF7CDA8E76FAC4B1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1'-(cyclohexylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1'-(cyclohexylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-2-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&apos;-(cyclohexylmethyl)-<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-4,4&apos;-piperidine]-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1'-(cyclohexylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1'-(cyclohexylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1'-(cyclohexylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H41N5O4/c1-19-27(20(2)39-33-19)32-29(37)35-18-30(11-13-34(14-12-30)16-21-7-5-4-6-8-21)26-23-10-9-22(38-3)15-24(23)31-28(26)25(35)17-36/h9-10,15,21,25,31,36H,4-8,11-14,16-18H2,1-3H3,(H,32,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KOLMPUXRSHMIBP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.31585481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H41N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C)NC(=O)N2CC3(CCN(CC3)CC4CCCCC4)C5=C(C2CO)NC6=C5C=CC(=C6)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C)NC(=O)N2CC3(CCN(CC3)CC4CCCCC4)C5=C(C2CO)NC6=C5C=CC(=C6)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.31585481 39 1 0 1 0 0 0 0 1 -1