2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate

C29H30N4O5 — CID 58969645

About 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 58969645) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 58969645
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(NC(=O)c2ccc3c(c2)n2n(-c4cc(C(C)(C)C)ccc4O)n32)cc1
• InChI: InChI=1S/C29H30N4O5/c1-18(2)28(36)38-15-14-37-22-10-8-21(9-11-22)30-27(35)19-6-12-23-24(16-19)32-31(23)33(32)25-17-20(29(3,4)5)7-13-26(25)34/h6-13,16-17,34H,1,14-15H2,2-5H3,(H,30,35)
• InChIKey: NDAYDNFRXNCGDK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate (CID 58969645) is 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(NC(=O)c2ccc3c(c2)n2n(-c4cc(C(C)(C)C)ccc4O)n32)cc1.

What is the InChIKey of 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is NDAYDNFRXNCGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-18(2)28(36)38-15-14-37-22-10-8-21(9-11-22)30-27(35)19-6-12-23-24(16-19)32-31(23)33(32)25-17-20(29(3,4)5)7-13-26(25)34/h6-13,16-17,34H,1,14-15H2,2-5H3,(H,30,35).

What are the key properties of 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate?

2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 514.58 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]amino]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58969645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).