54664472 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 8 8 8 8 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 17 17 18 19 19 20 20 20 21 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 33 33 34 35 35 35 14 52 16 18 32 35 9 11 15 12 13 18 16 23 51 9 10 12 36 13 37 11 14 38 16 39 40 41 17 42 43 20 44 45 21 46 19 21 22 47 48 49 50 24 25 29 53 54 26 55 56 27 57 28 58 59 28 60 61 62 63 30 31 32 64 33 65 34 34 66 67 68 69 70 1 1 2 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 8 9 10 12 36 1 1 9 5 8 13 37 1 1 10 8 14 11 38 2 1 11 5 16 10 39 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 66 67 68 69 70 9.2899 8.0017 5.652 13.1554 6.8266 6.0169 9.403 7.326 6.5169 8.1287 7.8207 7.0169 5.7079 9.0803 6.2402 8.4084 4.6925 5.332 4.3115 6.6485 3.9896 3.6452 9.9908 3.9579 2.6663 3.2916 2 2.3127 10.9853 11.5731 11.392 12.5676 12.3865 12.9743 14.1499 8.0143 5.8299 8.5665 7.5394 7.6234 6.9521 9.1655 9.6998 5.8087 5.7268 4.5078 6.0826 6.9017 7.2145 3.3836 9.6551 9.8798 9.4335 10.1616 4.5042 4.3415 2.4724 3.8187 3.0616 1.4537 1.6164 2.2934 1.699 11.3209 11.0276 12.6387 13.5909 14.2147 14.7665 14.0851 0.9416 -3.0113 2.926 -4.2112 -1.2896 1.1939 -1.9932 0.2428 -0.345 -0.3436 -1.2887 1.1939 0.2428 -0.0362 -2.0996 -2.0977 0.0106 1.9786 1.7699 -3.0125 0.7793 2.5156 -2.8022 3.4655 2.3115 4.2112 3.0572 4.0071 -2.6977 -3.5067 -1.7842 -3.4022 -1.6796 -2.4886 -4.1067 0.7416 -0.8455 -0.7825 -1.8413 1.3228 1.8105 -0.6503 -0.0589 -1.6544 -2.4472 -0.5813 -3.2656 -3.5784 -2.7593 0.648 -1.4268 1.1322 -3.074 -3.3982 3.1723 3.9526 1.7226 4.5377 4.787 3.3504 2.5701 4.6268 4.0957 -4.0731 -1.2826 -1.1132 -2.4238 -4.7233 -4.0419 -3.4901 8 8 5 5 5 6 8 8 8 8 8 8 8 8 8 8 6 6 8 9 10 11 13 17 18 19 29 29 30 31 32 33 13 18 36 37 14 16 17 21 19 21 30 31 32 33 34 34 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 925 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800000000000000000000000000000162C00000304080000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E0CC80C763284F13B94702866D61188A987BAD9929E80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,3<I>a</I><I>S</I>,9<I>b</I><I>S</I>)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-<I>N</I>-[(3-methoxyphenyl)methyl]-6-oxo-3,3<I>a</I>,4,9<I>b</I>-tetrahydro-2<I>H</I>-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-1-ethyl-6-keto-N-m-anisyl-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H35N3O4/c1-3-30-25-22(16-31-24(25)13-12-21(28(31)34)19-9-5-4-6-10-19)23(17-32)26(30)27(33)29-15-18-8-7-11-20(14-18)35-2/h7-9,11-14,22-23,25-26,32H,3-6,10,15-17H2,1-2H3,(H,29,33)/t22-,23-,25+,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UFSHBIPBYQDRPR-VHCQPULKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.26275661 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H35N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2C(CN3C2=CC=C(C3=O)C4=CCCCC4)C(C1C(=O)NCC5=CC(=CC=C5)OC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@H]([C@@H]1C(=O)NCC5=CC(=CC=C5)OC)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.26275661 35 4 4 0 0 0 0 0 1 -1