60187993 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 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 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 16 16 16 17 18 18 18 19 19 20 20 21 21 22 23 23 24 25 25 25 26 26 27 27 27 28 28 29 29 29 30 30 14 52 15 17 22 8 11 17 12 13 22 15 20 47 9 12 31 10 14 32 11 15 33 13 34 35 36 21 37 38 18 19 20 39 25 19 40 41 42 43 44 45 24 46 23 24 26 48 49 50 51 27 28 29 53 54 30 55 30 56 57 58 59 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 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 5 9 12 31 1 1 9 8 14 10 32 2 1 10 9 11 15 33 1 1 11 5 13 10 34 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 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 11.9764 6.5997 12.8425 12.8425 10.9764 6.2998 4.5843 4.5036 5.3672 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 11.816 12.6304 13.453 13.453 12.6304 10.3938 11.0841 6.8178 10.7864 5.3263 7.6366 7.4097 6.5628 11.5042 3.0707 2.2486 3.8547 1.6202 1.473 1.8515 2.5826 0.2876 -2.4104 2.645 -0.3494 1.779 -0.476 -1.5444 0.7964 0.2876 -0.6784 -0.1695 0.4852 -1.0352 0.7876 -1.5444 -2.4104 2.645 -2.9104 -1.9104 -2.4104 -2.0753 -0.9182 -1.9566 -2.5391 3.511 -2.3916 -1.9187 -3.3757 -2.6106 -3.511 1.6174 -0.0899 -1.1534 -0.9906 1.1052 0.569 1.2625 1.2625 -1.8115 -3.493 -3.0181 -1.8028 -1.3278 -2.6225 -3.021 -2.416 -1.0075 -3.1578 3.201 4.048 3.821 0.5976 -1.406 -1.5183 -3.8233 -2.1205 -2.9371 -3.7208 -4.1132 8 8 6 5 6 5 8 8 8 8 6 6 8 9 10 11 13 21 22 23 13 22 31 14 15 34 21 24 23 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 885 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000018000001620000002C4000000580000000800000001E00100800000D28E18006020003C0020088022552500080000020020000088108004808501A00C100144000069600888183BE99028E80000000000000000000000000000000000000000000 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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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>-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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/C23H29N3O4/c1-13(28)26-19-11-25-18(9-8-16(23(25)30)15-4-2-3-5-15)21(26)20(17(19)12-27)22(29)24-10-14-6-7-14/h4,8-9,14,17,19-21,27H,2-3,5-7,10-12H2,1H3,(H,24,29)/t17-,19-,20+,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IJWFHZQIMKQKMU-PBASOCQRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.21580641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 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)NCC5CC5 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)NCC5CC5 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 2021.05.07 411.21580641 30 4 4 0 0 0 0 0 1 -1