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

C24H30N4O2 — CID 59858159

IUPACN-[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
SMILESC=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21
InChIInChI=1S/C24H30N4O2/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/h9-13,29H,1H2,2-8H3,(H,25,30)
InChIKeySBHJZRKEIJSUJF-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.24
Rot. Bonds3

About 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-(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 (PubChem CID 59858159) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59858159
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[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
SMILESC=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21
InChIInChI=1S/C24H30N4O2/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/h9-13,29H,1H2,2-8H3,(H,25,30)
InChIKeySBHJZRKEIJSUJF-UHFFFAOYSA-N
XLogP5.24
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.24
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-(3,5-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?
The IUPAC name of 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 (CID 59858159) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21.
What is the InChIKey of 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?
The InChIKey is SBHJZRKEIJSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/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/h9-13,29H,1H2,2-8H3,(H,25,30).
What are the key properties of 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-(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 has a molecular weight of 406.53 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59858159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).