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

C20H22N4O2 — CID 59858161

IUPACN-[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
SMILESC=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21
InChIInChI=1S/C20H22N4O2/c1-12(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/h6-11,25H,1H2,2-5H3,(H,21,26)
InChIKeyBGFMDJQXFLLJMB-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.94
Rot. Bonds3

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-(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 (PubChem CID 59858161) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 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.

Molecular Properties

Compound NameN-[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
PubChem CID59858161
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[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
SMILESC=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21
InChIInChI=1S/C20H22N4O2/c1-12(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/h6-11,25H,1H2,2-5H3,(H,21,26)
InChIKeyBGFMDJQXFLLJMB-UHFFFAOYSA-N
XLogP3.94
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
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 (CID 59858161) 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.
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?
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 is C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)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?
The InChIKey is BGFMDJQXFLLJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12(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/h6-11,25H,1H2,2-5H3,(H,21,26).
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-(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 has a molecular weight of 350.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 59858161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).