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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid

C68H67N13O12 — CID 160829271

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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid (PubChem CID 160829271) has the molecular formula C68H67N13O12 and a molecular weight of 1258.36 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid
• PubChem CID: 160829271
• Molecular Formula: C68H67N13O12
• Molecular Weight: 1258.36 g/mol
• Exact Mass: 1257.50
• 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid
• SMILES: CN(CC(=O)OC(C)(C)C)Cc1nc2cccc3c2n1CCNC3=O.Cc1cc(-c2nc3cccc4c3n2CCNC4=O)oc1C.O=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.O=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
• InChI: InChI=1S/C19H17N3O3.C18H24N4O3.C16H15N3O2.C15H11N3O4/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;1-9-8-13(21-10(9)2)15-18-12-5-3-4-11-14(12)19(15)7-6-17-16(11)20;19-14-8-2-1-3-9-12(8)18(7-6-16-14)13(17-9)10-4-5-11(22-10)15(20)21/h1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25);5-7H,8-11H2,1-4H3,(H,19,24);3-5,8H,6-7H2,1-2H3,(H,17,20);1-5H,6-7H2,(H,16,19)(H,20,21)
• InChIKey: SGOVIKHBHDBCFT-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 318.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1258.36
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid (CID 160829271) 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid is CN(CC(=O)OC(C)(C)C)Cc1nc2cccc3c2n1CCNC3=O.Cc1cc(-c2nc3cccc4c3n2CCNC4=O)oc1C.O=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid?

The InChIKey is SGOVIKHBHDBCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3.C18H24N4O3.C16H15N3O2.C15H11N3O4/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;1-9-8-13(21-10(9)2)15-18-12-5-3-4-11-14(12)19(15)7-6-17-16(11)20;19-14-8-2-1-3-9-12(8)18(7-6-16-14)13(17-9)10-4-5-11(22-10)15(20)21/h1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25);5-7H,8-11H2,1-4H3,(H,19,24);3-5,8H,6-7H2,1-2H3,(H,17,20);1-5H,6-7H2,(H,16,19)(H,20,21).

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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid has a molecular weight of 1258.36 g/mol, XLogP of 8.21, 11 rotatable bonds, 6 hydrogen bond donors, and 19 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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(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;5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-carboxylic acid is sourced from PubChem (CID 160829271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).