8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide

About 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide

8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide (PubChem CID 59288996) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide.

Molecular Properties

Compound Name	8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide
PubChem CID	59288996
Molecular Formula	C21H22N4O3
Molecular Weight	378.43 g/mol
Exact Mass	378.17
IUPAC Name	8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide
SMILES	C=C(C)C(=O)NC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21
InChI	InChI=1S/C21H22N4O3/c1-12(2)19(27)22-20(28)13-6-8-15-16(10-13)24-23(15)25(24)17-11-14(21(3,4)5)7-9-18(17)26/h6-11,26H,1H2,2-5H3,(H,22,27,28)
InChIKey	ZLMGZADCXAQLPQ-UHFFFAOYSA-N
XLogP	3.26
TPSA	80.15 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide?

The IUPAC name of 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide (CID 59288996) is 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide.

What is the SMILES notation for 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide?

The canonical SMILES for 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide is C=C(C)C(=O)NC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21.

What is the InChIKey of 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide?

The InChIKey is ZLMGZADCXAQLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12(2)19(27)22-20(28)13-6-8-15-16(10-13)24-23(15)25(24)17-11-14(21(3,4)5)7-9-18(17)26/h6-11,26H,1H2,2-5H3,(H,22,27,28).

What are the key properties of 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide?

8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-tert-butyl-2-hydroxyphenyl)-N-(2-methylprop-2-enoyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxamide is sourced from PubChem (CID 59288996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).