N-[8-(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

C17H16N4O2 — CID 59858172

IUPACN-[8-(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)ccc3O)n21
InChIInChI=1S/C17H16N4O2/c1-10(2)17(23)18-12-5-6-13-14(9-12)20-19(13)21(20)15-8-11(3)4-7-16(15)22/h4-9,22H,1H2,2-3H3,(H,18,23)
InChIKeyUSEYYYSNBCDJMD-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.95
Rot. Bonds3

About N-[8-(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-(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 59858172) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[8-(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-(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 CID59858172
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[8-(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)ccc3O)n21
InChIInChI=1S/C17H16N4O2/c1-10(2)17(23)18-12-5-6-13-14(9-12)20-19(13)21(20)15-8-11(3)4-7-16(15)22/h4-9,22H,1H2,2-3H3,(H,18,23)
InChIKeyUSEYYYSNBCDJMD-UHFFFAOYSA-N
XLogP2.95
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.95
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-(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-(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 59858172) is N-[8-(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-(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-(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)ccc3O)n21.
What is the InChIKey of N-[8-(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 USEYYYSNBCDJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-10(2)17(23)18-12-5-6-13-14(9-12)20-19(13)21(20)15-8-11(3)4-7-16(15)22/h4-9,22H,1H2,2-3H3,(H,18,23).
What are the key properties of N-[8-(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-(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 308.34 g/mol, XLogP of 2.95, 3 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-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 59858172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).