N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide

C62H70N12O6 — CID 160938932

About N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide

N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide (PubChem CID 160938932) has the molecular formula C62H70N12O6 and a molecular weight of 1079.32 g/mol. Its IUPAC name is N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide
• PubChem CID: 160938932
• Molecular Formula: C62H70N12O6
• Molecular Weight: 1079.32 g/mol
• Exact Mass: 1078.55
• IUPAC Name: N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21
• InChI: InChI=1S/C24H30N4O2.C20H22N4O2.C18H18N4O2/c1-14(2)22(30)25-16-9-10-18-19(13-16)27-26(18)28(27)20-12-15(23(3,4)5)11-17(21(20)29)24(6,7)8;1-12(2)19(26)21-14-7-8-15-16(11-14)23-22(15)24(23)17-10-13(20(3,4)5)6-9-18(17)25;1-10(2)18(24)19-13-5-6-14-15(9-13)21-20(14)22(21)16-7-11(3)12(4)8-17(16)23/h9-13,29H,1H2,2-8H3,(H,25,30);6-11,25H,1H2,2-5H3,(H,21,26);5-9,23H,1H2,2-4H3,(H,19,24)
• InChIKey: SUGAAHLTDMKYKF-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 189.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1079.32
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?

The IUPAC name of N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide (CID 160938932) is N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?

The canonical SMILES for N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21.

What is the InChIKey of N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?

The InChIKey is SUGAAHLTDMKYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.C20H22N4O2.C18H18N4O2/c1-14(2)22(30)25-16-9-10-18-19(13-16)27-26(18)28(27)20-12-15(23(3,4)5)11-17(21(20)29)24(6,7)8;1-12(2)19(26)21-14-7-8-15-16(11-14)23-22(15)24(23)17-10-13(20(3,4)5)6-9-18(17)25;1-10(2)18(24)19-13-5-6-14-15(9-13)21-20(14)22(21)16-7-11(3)12(4)8-17(16)23/h9-13,29H,1H2,2-8H3,(H,25,30);6-11,25H,1H2,2-5H3,(H,21,26);5-9,23H,1H2,2-4H3,(H,19,24).

What are the key properties of N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?

N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide has a molecular weight of 1079.32 g/mol, XLogP of 12.43, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 160938932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).