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

C21H24N4O2 — CID 59288998

IUPACN-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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)CC)ccc3O)n21
InChIInChI=1S/C21H24N4O2/c1-6-21(4,5)14-7-10-19(26)18(11-14)25-23-16-9-8-15(12-17(16)24(23)25)22-20(27)13(2)3/h7-12,26H,2,6H2,1,3-5H3,(H,22,27)
InChIKeyFWHPVJDYOBOYJJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.33
Rot. Bonds5

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

N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide (PubChem CID 59288998) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide
PubChem CID59288998
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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)CC)ccc3O)n21
InChIInChI=1S/C21H24N4O2/c1-6-21(4,5)14-7-10-19(26)18(11-14)25-23-16-9-8-15(12-17(16)24(23)25)22-20(27)13(2)3/h7-12,26H,2,6H2,1,3-5H3,(H,22,27)
InChIKeyFWHPVJDYOBOYJJ-UHFFFAOYSA-N
XLogP4.33
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide (CID 59288998) is N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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)CC)ccc3O)n21.
What is the InChIKey of N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?
The InChIKey is FWHPVJDYOBOYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-6-21(4,5)14-7-10-19(26)18(11-14)25-23-16-9-8-15(12-17(16)24(23)25)22-20(27)13(2)3/h7-12,26H,2,6H2,1,3-5H3,(H,22,27).
What are the key properties of N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide?
N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-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 59288998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).