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]prop-2-enamide

C23H28N4O2 — CID 59858180

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]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21
InChIInChI=1S/C23H28N4O2/c1-8-20(28)24-15-9-10-17-18(13-15)26-25(17)27(26)19-12-14(22(2,3)4)11-16(21(19)29)23(5,6)7/h8-13,29H,1H2,2-7H3,(H,24,28)
InChIKeyHMEWQCVAPUJFHB-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.85
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]prop-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]prop-2-enamide (PubChem CID 59858180) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 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]prop-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]prop-2-enamide
PubChem CID59858180
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
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]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21
InChIInChI=1S/C23H28N4O2/c1-8-20(28)24-15-9-10-17-18(13-15)26-25(17)27(26)19-12-14(22(2,3)4)11-16(21(19)29)23(5,6)7/h8-13,29H,1H2,2-7H3,(H,24,28)
InChIKeyHMEWQCVAPUJFHB-UHFFFAOYSA-N
XLogP4.85
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.85
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]prop-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]prop-2-enamide (CID 59858180) 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]prop-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]prop-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]prop-2-enamide is C=CC(=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]prop-2-enamide?
The InChIKey is HMEWQCVAPUJFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-8-20(28)24-15-9-10-17-18(13-15)26-25(17)27(26)19-12-14(22(2,3)4)11-16(21(19)29)23(5,6)7/h8-13,29H,1H2,2-7H3,(H,24,28).
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]prop-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]prop-2-enamide has a molecular weight of 392.50 g/mol, XLogP of 4.85, 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]prop-2-enamide is sourced from PubChem (CID 59858180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).