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

C21H24N4O2 — CID 59858175

IUPACN-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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)cc(C(C)(C)C)c3O)n21
InChIInChI=1S/C21H24N4O2/c1-12(2)20(27)22-14-7-8-16-17(11-14)24-23(16)25(24)18-10-13(3)9-15(19(18)26)21(4,5)6/h7-11,26H,1H2,2-6H3,(H,22,27)
InChIKeyLBQDNLMDRWEXDM-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.25
Rot. Bonds3

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

N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide (PubChem CID 59858175) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide
PubChem CID59858175
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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)cc(C(C)(C)C)c3O)n21
InChIInChI=1S/C21H24N4O2/c1-12(2)20(27)22-14-7-8-16-17(11-14)24-23(16)25(24)18-10-13(3)9-15(19(18)26)21(4,5)6/h7-11,26H,1H2,2-6H3,(H,22,27)
InChIKeyLBQDNLMDRWEXDM-UHFFFAOYSA-N
XLogP4.25
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.25
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-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide (CID 59858175) is N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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)cc(C(C)(C)C)c3O)n21.
What is the InChIKey of N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?
The InChIKey is LBQDNLMDRWEXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-12(2)20(27)22-14-7-8-16-17(11-14)24-23(16)25(24)18-10-13(3)9-15(19(18)26)21(4,5)6/h7-11,26H,1H2,2-6H3,(H,22,27).
What are the key properties of N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?
N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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 364.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-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 59858175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).