10314057 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 15 16 17 17 19 19 20 20 21 21 22 23 23 23 24 24 24 18 24 18 6 11 13 10 16 35 6 7 10 12 8 25 11 26 27 9 28 29 14 15 30 14 31 32 16 17 15 33 34 18 19 20 21 36 23 37 22 38 22 39 40 41 42 43 44 45 46 1 1 2 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 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 10 7 12 2 1 6 3 8 5 25 2 1 9 8 15 14 30 2 1 15 9 13 19 23 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 7.6789 6.8129 3.3369 4.9022 4.262 4.262 3.3369 5.1045 5.9469 5.1045 2.7652 3.5392 4.1101 5.9469 5.3422 3.9348 2.5718 6.8129 5.8422 3.363 2 2.3956 6.8422 8.545 3.7928 3.5891 2.8 4.7059 5.503 6.768 2.3044 2.3044 3.5767 4.2739 5.2666 2.3196 5.5322 3.6152 1.3834 2.0312 6.8422 7.4622 6.8422 8.855 9.0819 8.235 0.5488 2.0488 -0.7245 1.9866 0.5488 -0.4239 0.8494 -0.9103 -0.4239 1.0352 0.0624 1.1997 -1.4723 0.5488 -1.4723 2.0883 1.098 1.0488 -2.3384 2.8753 1.885 2.7736 -2.3384 1.0488 -1.1327 1.4158 1.1594 -1.3853 -1.3853 -0.6437 0.4773 -0.3524 -1.7883 -2.0703 2.4882 0.5316 -2.8753 3.4417 1.8202 3.2752 -2.9583 -2.3384 -1.7184 0.5119 1.3588 1.5857 5 5 5 8 8 8 8 8 8 5 6 9 12 12 16 17 20 21 12 25 30 16 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 652 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000162C000003C4080000000000058010000001E00100000000F28C1980632C883C00400880224D248008200002102000888010864C8082432C0F191843008649000C8E94798D9E39F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>R</I>,11<I>S</I>,12<I>E</I>,17<I>S</I>)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>14,17</SUP>]octadeca-2,4,6,9-tetraene-10-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AGZMFTKKLPHOMT-DUJTVWLASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.168127949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.168127949 24 3 3 0 1 1 0 0 1 -1