3574065 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 8 8 8 7 7 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 13 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 12 14 15 10 12 13 11 12 27 10 14 28 11 14 29 9 15 32 16 33 11 25 26 15 30 31 17 34 18 19 20 21 35 36 37 22 38 23 39 24 40 24 41 42 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 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 10 4 6 11 25 3 1 11 5 7 10 26 3 1 16 9 34 17 18 19 3 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 5.8699 10.9386 5.5014 7.4577 7.4577 9.355 9.355 5.8615 4.8834 8.4087 8.4087 6.8699 7.1487 9.9386 6.1705 4.5743 3.5962 3.2872 2.927 3.9563 2.309 3.6473 2 2.6691 8.4098 8.4098 7.2661 9.5476 9.5476 7.7626 7.1703 6.2764 4.4685 4.9892 2.4663 2.5122 3.3878 4.5628 1.8942 4.0621 1.3936 2.4775 -2.8702 -2.8702 -1.6454 -2.0612 -3.6792 -2.0655 -3.6749 0.0488 0.2567 -2.3702 -3.3702 -2.8702 -1.1101 -2.8702 -0.9022 1.2078 1.4157 2.3668 0.6726 3.1099 2.5747 4.061 3.5257 4.2689 -1.5202 -4.2202 -4.2689 -1.4762 -4.2643 -1.0238 -0.4905 0.5096 -0.204 1.6686 1.0874 0.2118 0.2577 2.981 2.1139 4.5217 3.6546 4.8585 3 3 1 8 8 8 8 8 8 10 11 16 18 18 20 21 22 23 25 26 17 20 21 22 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E073B000000000000000000000000000000162C00000300000000000160000010000001E00180000000C00C19804330083E200008802215650000200002000021AA8808800888860228011309020002897028888070080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N'-(2-phenylprop-1-enyl)acetohydrazide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N'-(2-phenylprop-1-enyl)acetohydrazide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N'-(2-phenylprop-1-enyl)acetohydrazide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[2,5-bis(oxidanylidene)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N'-(2-phenylprop-1-enyl)ethanehydrazide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,5-diketo-3,3a,6,6a-tetrahydro-1H-imidaz[4,5-d]imidazol-4-yl)-N'-(2-phenylprop-1-enyl)acetohydrazide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H18N6O3/c1-9(10-5-3-2-4-6-10)7-16-20-11(22)8-21-13-12(18-15(21)24)17-14(23)19-13/h2-7,12-13,16H,8H2,1H3,(H,18,24)(H,20,22)(H2,17,19,23) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YOONCWOCZHHIBB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 330.144038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H18N6O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 330.34182 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=CNNC(=O)CN1C2C(NC(=O)N2)NC1=O)C3=CC=CC=C3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=CNNC(=O)CN1C2C(NC(=O)N2)NC1=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 115 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 330.144038 24 2 0 2 1 0 1 0 1 12