54661397 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 17 17 17 18 18 18 19 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 30 15 53 16 22 7 8 12 11 13 22 16 25 51 9 11 31 10 13 32 10 15 33 16 34 35 36 14 37 38 21 17 18 39 40 41 19 42 43 20 44 45 20 46 47 48 49 24 50 23 24 26 52 27 54 55 28 56 29 57 58 30 59 60 61 62 63 64 65 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 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 7 4 9 11 31 1 1 8 4 13 10 32 2 1 9 7 15 10 33 2 1 10 8 16 9 34 2 1 26 23 56 28 59 30 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 63 64 65 10.3382 8.3474 3.1327 6.4706 4.8984 9.8474 7.2072 6.9484 8.6062 8.3474 5.174 5.9706 5.7274 6.4706 9.4722 8.8474 7.4652 6.0639 7.6731 6.807 5.6708 3.9552 3.8746 4.7381 10.3474 2.9741 11.3474 2.9005 11.8474 2 7.4272 6.7284 9.0981 7.9489 5.169 4.5597 5.4957 5.4957 5.8515 9.8707 9.0737 7.4652 8.0818 5.6995 5.527 8.2627 7.9252 7.1715 6.3463 6.1888 10.1574 4.6972 10.8752 9.7648 10.455 2.4614 11.93 11.2397 3.4131 11.3104 12.1574 12.3843 1.7304 1.4417 2.2696 -0.3474 -3.0454 -0.9844 1.144 -1.111 -2.1794 0.1614 -0.8045 -0.3474 -1.3134 -0.1497 2.01 -1.6702 2.8761 0.1526 -2.1794 2.9806 3.7896 3.9587 4.4587 -2.7103 -1.5531 -2.5916 -3.1741 -3.0454 -3.0265 -3.0454 -4.0238 -3.9114 -4.4587 0.9824 -1.6256 -0.7249 -1.7884 0.4702 -0.066 2.4086 1.6115 2.9085 0.6275 0.6275 2.3606 2.9158 4.2912 3.4796 3.7671 4.5251 4.9603 4.8736 -3.051 -1.6424 -3.7928 -0.0374 -3.2575 -3.656 -2.6779 -2.8333 -2.4348 -4.3725 -4.2214 -4.4484 -3.6014 -3.9004 -4.7284 -5.017 8 8 6 5 5 6 8 8 8 8 5 5 7 8 9 10 13 21 22 23 13 22 31 32 15 16 21 24 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 766 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000000000000000000000000000001E20000002C4000000580000000800000001E00100800000D28E18006020003C0020088022552500080000020020008088108004808501A00C100144000069600888183BE11020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-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-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-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-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(<I>E</I>)-prop-1-enyl]-<I>N</I>-propyl-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-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-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)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxidanylidene-5-[(E)-prop-1-enyl]-N-propyl-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-(cyclopentylmethyl)-6-keto-10-methylol-5-[(E)-prop-1-enyl]-N-propyl-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/C24H35N3O3/c1-3-7-17-10-11-19-22-21(23(29)25-12-4-2)18(15-28)20(14-27(19)24(17)30)26(22)13-16-8-5-6-9-16/h3,7,10-11,16,18,20-22,28H,4-6,8-9,12-15H2,1-2H3,(H,25,29)/b7-3+/t18-,20-,21+,22+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GKHQQRXCSHYBEI-OTWWIGBLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.26784199 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H35N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C=CC)C1N2CC4CCCC4)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)/C=C/C)[C@@H]1N2CC4CCCC4)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.26784199 30 4 4 0 1 1 0 0 1 -1