2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol

C16H19N5O — CID 137211571

IUPAC2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol
SMILESOc1ccccc1C1Nc2nnnn2C2=C1CCCCCC2
InChIInChI=1S/C16H19N5O/c22-14-10-6-5-8-12(14)15-11-7-3-1-2-4-9-13(11)21-16(17-15)18-19-20-21/h5-6,8,10,15,22H,1-4,7,9H2,(H,17,18,20)
InChIKeyRMDSFHBSJCNHNZ-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.11
Rot. Bonds1

About 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol

2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol (PubChem CID 137211571) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol.

Molecular Properties

Compound Name2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol
PubChem CID137211571
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol
SMILESOc1ccccc1C1Nc2nnnn2C2=C1CCCCCC2
InChIInChI=1S/C16H19N5O/c22-14-10-6-5-8-12(14)15-11-7-3-1-2-4-9-13(11)21-16(17-15)18-19-20-21/h5-6,8,10,15,22H,1-4,7,9H2,(H,17,18,20)
InChIKeyRMDSFHBSJCNHNZ-UHFFFAOYSA-N
XLogP3.11
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol?
The IUPAC name of 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol (CID 137211571) is 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol.
What is the SMILES notation for 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol?
The canonical SMILES for 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol is Oc1ccccc1C1Nc2nnnn2C2=C1CCCCCC2.
What is the InChIKey of 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol?
The InChIKey is RMDSFHBSJCNHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c22-14-10-6-5-8-12(14)15-11-7-3-1-2-4-9-13(11)21-16(17-15)18-19-20-21/h5-6,8,10,15,22H,1-4,7,9H2,(H,17,18,20).
What are the key properties of 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol?
2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol has a molecular weight of 297.36 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,7-pentazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5-trien-8-yl)phenol is sourced from PubChem (CID 137211571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).