60192593 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 14 11 34 2 1 11 10 13 16 35 1 1 12 5 13 15 36 1 1 13 11 17 12 37 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 66 67 68 3.6685 5.6593 9.0361 10.874 7.5361 9.1083 7.5361 4.1593 2.1593 6.7994 5.4005 7.0583 5.6593 8.8327 8.2793 4.5345 5.1593 8.0361 8.3359 10.0515 8.0361 7.6293 9.0306 9.2686 10.1321 8.3725 9.2385 3.6593 2.6593 1.1648 2.5661 0.9569 1.8229 6.5794 4.9086 7.2783 6.0578 8.8377 9.447 4.136 4.933 7.8179 7.4169 6.9161 3.8493 7.0924 7.2649 9.6472 9.0306 9.3094 3.1315 10.6904 7.9117 8.7369 9.4907 9.8282 4.2419 3.5517 2.0767 2.767 0.5482 1.1648 3.103 2.9305 0.7047 0.3672 2.2837 1.4585 -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 (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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>S</I>,9<I>R</I>,10<I>R</I>,11<I>R</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 (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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 (1S,9R,10R,11R)-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+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LNPUGDVIARYJMT-HVJHZFLKSA-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