60193874 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 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 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 19 19 20 21 21 21 22 22 22 23 23 23 24 24 25 26 26 26 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 16 51 17 18 20 10 12 18 14 15 20 18 21 44 17 28 45 29 30 31 11 14 34 13 16 35 13 15 36 17 37 38 39 19 40 41 24 42 25 22 23 43 26 46 47 27 48 49 25 50 52 27 53 54 55 56 29 57 58 59 60 32 61 62 33 63 64 33 65 66 67 68 1 1 2 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 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 1 1 1 1 1 10 5 11 14 34 1 1 11 10 16 13 35 2 1 12 5 15 13 36 2 1 13 11 12 17 37 1 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 9.2055 7.2147 3.8379 2 5.3379 3.7657 5.3379 8.7147 10.7147 6.0745 7.4735 5.8157 7.2147 4.0413 4.5947 8.3395 7.7147 4.8379 4.5381 2.8225 4.8379 5.2447 3.8434 3.6054 2.7418 4.5015 3.6355 9.2147 10.2147 11.7092 10.3079 11.9171 11.0511 6.2945 7.9654 5.5957 6.8162 4.0362 3.427 8.738 7.941 5.056 5.4571 5.9579 9.0247 5.7816 5.6091 3.2268 3.8434 3.5645 9.7425 2.1836 4.9623 4.1371 3.3833 3.0458 8.632 9.3223 10.7973 10.107 12.3258 11.7092 9.771 9.9435 12.1693 12.5067 10.5903 11.4155 -0.2628 -2.9607 2.0947 -0.8997 1.2287 -1.0263 2.9607 -2.0947 -3.8268 0.2461 -0.2628 -0.7199 -1.2287 -0.0651 -1.5855 0.2372 -2.0947 2.0947 -2.6256 -1.4685 3.8268 4.7403 3.9313 -3.0894 -2.507 5.4094 4.9094 -2.9607 -2.9607 -3.9313 -4.7403 -4.9094 -5.4094 1.0671 -0.6402 -1.5409 -1.7037 0.5549 0.0187 0.7122 0.7122 -2.9664 3.8592 2.9607 -1.5578 4.4303 5.2419 3.8665 3.3113 -3.7081 0.0472 -2.7766 5.8243 5.911 5.4758 4.7178 -3.1728 -3.5713 -2.7487 -2.3502 -3.8665 -3.3113 -4.4303 -5.2419 -5.4758 -4.7178 -5.8243 -5.911 8 8 6 5 5 6 8 8 8 8 6 6 10 11 12 13 15 19 20 24 15 20 34 16 36 17 19 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 846 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 3 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 00000371F07BB8000000000000000000000000000001E2C400002C4000000580000000800000001E00100800000D28E18006010003C0020088002552500080000020020008088108004888501A00C1001440000E9602888183BE11020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxo-N11-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxo-N11-[2-(1-pyrrolidinyl)ethyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,9<I>S</I>,10<I>S</I>,11<I>S</I>)-12-<I>N</I>-cyclopentyl-10-(hydroxymethyl)-6-oxo-11-<I>N</I>-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.0<SUP>2,7</SUP>]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-12-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-11-N-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-N12-cyclopentyl-10-(hydroxymethyl)-6-oxidanylidene-N11-(2-pyrrolidin-1-ylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-N'-cyclopentyl-6-keto-10-methylol-N-(2-pyrrolidinoethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H35N5O4/c30-15-17-19-14-28-18(8-5-9-20(28)31)22(29(19)24(33)26-16-6-1-2-7-16)21(17)23(32)25-10-13-27-11-3-4-12-27/h5,8-9,16-17,19,21-22,30H,1-4,6-7,10-15H2,(H,25,32)(H,26,33)/t17-,19-,21+,22+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LNPUGDVIARYJMT-IVOMFYJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.26890461 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H35N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)NC(=O)N2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NCCN5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)NC(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NCCN5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.26890461 33 4 4 0 0 0 0 0 1 -1