tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid

C97H93N15O13S — CID 90823586

About tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid

tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid (PubChem CID 90823586) has the molecular formula C97H93N15O13S and a molecular weight of 1708.97 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid
• PubChem CID: 90823586
• Molecular Formula: C97H93N15O13S
• Molecular Weight: 1708.97 g/mol
• Exact Mass: 1707.68
• IUPAC Name: tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid
• SMILES: C=C1CNC(=O)c2cccc3[nH]cc1c23.C=C1CNC(=O)c2cccc3c2c1cn3C.C=S(=O)(c1ccccc1)n1cc2c3c(cccc31)C(=O)NCC2=O.CN(CC(=O)OC(C)(C)C)Cc1nc2cccc3c2n1CCNC3=O.Cc1cc(-c2nc3cccc4c3n2CCCC4=O)oc1C.O=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
• InChI: InChI=1S/C19H17N3O3.C18H24N4O3.C18H14N2O3S.C17H16N2O2.C13H12N2O.C12H10N2O/c23-18-14-2-1-3-15-17(14)22(11-10-20-18)16(21-15)9-6-12-4-7-13(8-5-12)19(24)25;1-18(2,3)25-15(23)11-21(4)10-14-20-13-7-5-6-12-16(13)22(14)9-8-19-17(12)24;1-24(23,12-6-3-2-4-7-12)20-11-14-16(21)10-19-18(22)13-8-5-9-15(20)17(13)14;1-10-9-15(21-11(10)2)17-18-13-6-3-5-12-14(20)7-4-8-19(17)16(12)13;1-8-6-14-13(16)9-4-3-5-11-12(9)10(8)7-15(11)2;1-7-5-14-12(15)8-3-2-4-10-11(8)9(7)6-13-10/h1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25);5-7H,8-11H2,1-4H3,(H,19,24);2-9,11H,1,10H2,(H,19,22);3,5-6,9H,4,7-8H2,1-2H3;3-5,7H,1,6H2,2H3,(H,14,16);2-4,6,13H,1,5H2,(H,14,15)
• InChIKey: BWRJHHHSHCKAGD-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 355.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1708.97
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid?

The IUPAC name of tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid (CID 90823586) is tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid.

What is the SMILES notation for tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid?

The canonical SMILES for tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid is C=C1CNC(=O)c2cccc3[nH]cc1c23.C=C1CNC(=O)c2cccc3c2c1cn3C.C=S(=O)(c1ccccc1)n1cc2c3c(cccc31)C(=O)NCC2=O.CN(CC(=O)OC(C)(C)C)Cc1nc2cccc3c2n1CCNC3=O.Cc1cc(-c2nc3cccc4c3n2CCCC4=O)oc1C.O=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.

What is the InChIKey of tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid?

The InChIKey is BWRJHHHSHCKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3.C18H24N4O3.C18H14N2O3S.C17H16N2O2.C13H12N2O.C12H10N2O/c23-18-14-2-1-3-15-17(14)22(11-10-20-18)16(21-15)9-6-12-4-7-13(8-5-12)19(24)25;1-18(2,3)25-15(23)11-21(4)10-14-20-13-7-5-6-12-16(13)22(14)9-8-19-17(12)24;1-24(23,12-6-3-2-4-7-12)20-11-14-16(21)10-19-18(22)13-8-5-9-15(20)17(13)14;1-10-9-15(21-11(10)2)17-18-13-6-3-5-12-14(20)7-4-8-19(17)16(12)13;1-8-6-14-13(16)9-4-3-5-11-12(9)10(8)7-15(11)2;1-7-5-14-12(15)8-3-2-4-10-11(8)9(7)6-13-10/h1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25);5-7H,8-11H2,1-4H3,(H,19,24);2-9,11H,1,10H2,(H,19,22);3,5-6,9H,4,7-8H2,1-2H3;3-5,7H,1,6H2,2H3,(H,14,16);2-4,6,13H,1,5H2,(H,14,15).

What are the key properties of tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid?

tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid has a molecular weight of 1708.97 g/mol, XLogP of 13.67, 11 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-(methylidene-oxo-phenyl-λ6-sulfanyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 90823586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).