60188059 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 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 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 12 12 13 14 14 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 24 24 24 25 25 26 26 26 27 27 28 28 28 29 29 30 30 30 31 31 14 55 15 16 19 8 11 16 12 13 19 15 18 42 9 12 32 10 14 33 11 15 34 13 35 36 37 17 38 39 26 23 40 20 21 41 22 24 43 44 25 45 46 23 27 47 25 48 49 50 51 52 53 54 28 29 30 56 57 31 58 31 59 60 61 62 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 2 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 2 1 1 1 1 1 1 1 1 1 1 8 5 9 12 32 1 1 9 8 14 10 33 2 1 10 9 11 15 34 1 1 11 5 13 10 35 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 10.9673 8.9764 5.5997 3.7618 7.0997 5.5274 10.4764 7.8363 9.2352 8.9764 7.5775 5.8031 6.3565 10.1013 9.4764 6.5997 6.2998 10.9764 4.5843 10.5697 11.971 4.5036 5.3672 11.3128 12.1789 7.0997 3.6031 2.722 3.4257 2 2.4349 8.0563 9.7271 8.578 7.3575 5.798 5.1888 10.4998 9.7028 6.8178 10.3573 10.7864 10.0328 10.2053 12.5876 11.971 5.3263 10.8521 11.6773 12.431 12.7685 7.6366 7.4097 6.5628 11.5042 3.0707 2.2486 3.8547 1.6202 1.473 1.8515 2.5826 0.5286 -2.1694 2.886 -0.1084 2.02 -0.235 -1.3034 1.0374 0.5286 -0.4373 0.0715 0.7263 -0.7942 1.0286 -1.3034 2.886 -1.8343 -2.1694 -0.6771 -3.0829 -2.2739 -1.7156 -2.2981 -3.7521 -3.2521 3.7521 -2.1505 -1.6777 -3.1347 -2.3695 -3.27 1.8584 0.1512 -0.9123 -0.7496 1.3462 0.8101 1.5035 1.5035 -2.175 -2.2018 -0.7664 -2.7729 -3.5845 -2.2091 -1.6539 -2.9168 -4.1669 -4.2537 -3.8185 -3.0605 3.4421 4.289 4.0621 0.8386 -1.165 -1.2773 -3.5823 -1.8795 -2.6961 -3.4798 -3.8722 8 8 6 5 6 5 8 8 8 8 6 6 8 9 10 11 13 17 19 22 13 19 32 14 15 35 17 23 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 899 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001E20400002C4000000580000000800000001E00100800000D28E18006020003C0020088022552500080000020020000088108004808501A00C100144000069600888183BE99028E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-12-acetyl-5-(cyclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-12-acetyl-5-(1-cyclopentenyl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide 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-acetyl-5-(cyclopenten-1-yl)-<I>N</I>-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.0<SUP>2,7</SUP>]dodeca-2,4-diene-11-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-12-acetyl-5-(cyclopenten-1-yl)-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-5-(cyclopenten-1-yl)-N-cyclopentyl-12-ethanoyl-10-(hydroxymethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-12-acetyl-5-(cyclopenten-1-yl)-N-cyclopentyl-6-keto-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H31N3O4/c1-14(29)27-20-12-26-19(11-10-17(24(26)31)15-6-2-3-7-15)22(27)21(18(20)13-28)23(30)25-16-8-4-5-9-16/h6,10-11,16,18,20-22,28H,2-5,7-9,12-13H2,1H3,(H,25,30)/t18-,20-,21+,22+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RORARJSETYGBCZ-YJMBLLCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.23145648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H31N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2CN3C(=CC=C(C3=O)C4=CCCC4)C1C(C2CO)C(=O)NC5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.23145648 31 4 4 0 0 0 0 0 1 -1