3572396 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 8 8 8 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 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 8 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 18 18 19 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 32 33 37 37 37 38 38 38 17 24 19 22 20 22 25 26 34 35 36 11 12 16 39 34 36 38 35 36 37 14 21 40 13 41 42 15 43 44 15 17 18 45 46 47 19 20 48 20 23 49 50 25 51 52 53 54 55 27 28 32 56 33 57 31 32 33 31 34 35 58 59 60 61 62 66 63 64 65 1 1 1 1 1 1 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 2 2 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 11 8 14 21 40 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8.0031 9.8153 9.8153 5.4176 3.7204 5.487 2.0231 5.337 2.8718 3.7551 6.2431 5.337 6.2431 7.137 7.137 4.337 8.0031 8.0031 8.8691 8.8691 6.2547 10.3989 6.2662 8.8691 6.2778 5.4292 6.3009 4.569 5.4523 4.6037 5.4639 6.3125 4.5806 3.7319 4.6152 2.8833 3.7666 2 5.0291 5.7092 4.7262 5.128 5.8495 6.6477 4.3394 3.7171 4.3347 8.0031 10.8598 10.8598 9.1791 9.406 8.5591 6.8871 6.4966 6.8342 4.0285 6.0043 6.853 4.0472 4.3866 3.7738 1.6962 1.4595 2.3038 3.1467 -3.2647 -4.4599 -6.0694 -0.7202 2.2996 5.2794 5.3194 -4.7438 3.8095 5.2994 -4.23 -5.7855 -6.2993 -4.7647 -5.7647 -4.74 -4.2647 -6.2647 -4.7647 -5.7647 -3.2301 -5.2647 -2.2301 -2.7647 -1.2302 0.2797 0.7697 0.7897 2.2796 3.7895 3.2795 1.7696 1.7896 3.2995 4.7894 4.8094 6.2993 3.3196 -4.2057 -3.9148 -5.6794 -6.3692 -6.7784 -6.7691 -4.12 -4.7376 -5.36 -6.8847 -5.6794 -4.8499 -3.3016 -2.4547 -2.2277 -1.3449 -0.6501 0.4535 0.4859 3.5833 2.0734 2.1058 6.2922 6.9193 3.86 3.0158 2.7791 6.3065 3 8 8 8 8 8 8 8 8 8 8 8 8 11 14 14 15 17 18 19 26 26 27 28 29 29 21 15 17 18 19 20 20 27 28 32 33 32 33 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07B38000000000000000000000000000001200000003C7881000000000048B14000001E00100000000C2CE19807330E83C00400C812215210088208002020000888810E8CC89D272A8CF11BA6382AEFD7378EA987B0F0BF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[[4-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynoxy]phenyl]methylene]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[[4-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[[4-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[[4-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 5-[4-[3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxol[4,5-g]isoquinolin-6-ium-5-yl)prop-2-ynoxy]benzylidene]-1,3-dimethyl-barbituric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C28H27N3O7/c1-29-12-11-18-15-22-24(38-16-37-22)25(35-4)23(18)21(29)6-5-13-36-19-9-7-17(8-10-19)14-20-26(32)30(2)28(34)31(3)27(20)33/h7-10,14-15,21H,11-13,16H2,1-4H3/p+1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 BPIXAXMKIBJQLE-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 518.192725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C28H28N3O7+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 518.53782 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 C[NH+]1CCC2=CC3=C(C(=C2C1C#CCOC4=CC=C(C=C4)C=C5C(=O)N(C(=O)N(C5=O)C)C)OC)OCO3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 C[NH+]1CCC2=CC3=C(C(=C2C1C#CCOC4=CC=C(C=C4)C=C5C(=O)N(C(=O)N(C5=O)C)C)OC)OCO3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 99 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 518.192725 38 1 0 1 0 0 0 0 1 1