72678347 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 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 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 17 17 17 18 18 19 20 20 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 35 35 35 15 50 16 19 34 35 10 12 17 13 14 19 16 22 49 24 25 26 10 11 13 36 14 37 12 15 38 16 39 40 41 18 42 43 44 45 46 21 47 20 21 23 48 24 51 52 30 31 53 54 27 55 56 28 57 58 29 59 60 29 61 62 63 64 32 65 33 66 34 67 34 68 69 70 71 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 1 1 1 2 1 1 1 1 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 9 10 11 13 36 3 1 10 5 9 14 37 3 1 11 9 12 15 38 3 1 12 5 11 16 39 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 10.6224 9.3342 6.9845 2.9789 8.1591 7.3495 10.7355 12.9056 8.6585 7.8495 9.4612 9.1532 8.3495 7.0404 10.4128 9.741 7.5727 6.025 6.6645 5.644 5.3221 11.3233 4.9777 12.3178 12.4988 13.9001 13.0866 14.4879 14.0812 3.9988 5.2904 3.3325 4.6241 3.6452 2 9.1605 7.3484 9.899 8.872 8.9559 8.2847 10.498 11.0324 7.0705 7.2092 8.0749 5.8403 4.7162 10.9877 11.2124 10.766 11.4942 12.875 12.1469 11.9848 12.0682 14.4574 13.7292 12.5294 13.2575 15.0019 14.9186 14.0379 14.6827 3.8049 5.8974 2.7256 4.818 1.8734 1.3931 2.1266 1.1798 -2.773 3.1643 4.991 -1.0513 1.4321 -1.755 -3.2685 0.4811 -0.1067 -0.1053 -1.0505 1.4321 0.4811 0.2021 -1.8595 -1.8614 0.2488 2.2169 2.0082 1.0175 -2.564 2.7539 -2.4594 -4.182 -3.1639 -4.991 -3.973 -4.8865 2.5497 3.7037 3.2955 4.4494 4.2453 4.7869 0.8448 -0.4718 -0.5443 -1.603 1.561 2.0487 -0.4121 0.1793 -1.4978 -2.3636 -2.2249 -0.343 0.8863 -1.1886 1.3704 -2.8358 -3.16 -2.1877 -1.8635 -3.8353 -4.628 -2.8922 -2.568 -5.2628 -5.587 -4.3197 -3.527 -5.505 -5.0365 1.9608 3.8303 3.1689 5.0384 5.3938 4.6603 4.18 8 8 3 3 3 3 8 8 8 8 8 8 8 8 8 8 6 6 9 10 11 12 14 18 19 20 23 23 30 31 32 33 14 19 13 5 15 16 18 21 20 21 30 31 32 33 34 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 859 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 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 00000371F07BB800000000000000000000000000000162C000003C4080000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-[2-(1-piperidyl)ethyl]-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 3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-[2-(1-piperidinyl)ethyl]-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 3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-<I>N</I>-(2-piperidin-1-ylethyl)-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 3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-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 3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methyl-6-oxidanylidene-N-(2-piperidin-1-ylethyl)-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 6-keto-7-(4-methoxyphenyl)-1-methyl-3-methylol-N-(2-piperidinoethyl)-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/C27H36N4O4/c1-29-24-21(22(17-32)25(29)26(33)28-12-15-30-13-4-3-5-14-30)16-31-23(24)11-10-20(27(31)34)18-6-8-19(35-2)9-7-18/h6-11,21-22,24-25,32H,3-5,12-17H2,1-2H3,(H,28,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDYYAGVYJSNSHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.27365564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCCN5CCCCC5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCCN5CCCCC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.27365564 35 4 0 4 0 0 0 0 1 -1