4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid

C12H15N3O2 — CID 67470243

IUPAC4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid
SMILESO=C(O)N1CC2CNCc3cccnc3C2C1
InChIInChI=1S/C12H15N3O2/c16-12(17)15-6-9-5-13-4-8-2-1-3-14-11(8)10(9)7-15/h1-3,9-10,13H,4-7H2,(H,16,17)
InChIKeyRHGMQUCECMRYRK-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.88
Rot. Bonds

About 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid

4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid (PubChem CID 67470243) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid.

Molecular Properties

Compound Name4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid
PubChem CID67470243
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid
SMILESO=C(O)N1CC2CNCc3cccnc3C2C1
InChIInChI=1S/C12H15N3O2/c16-12(17)15-6-9-5-13-4-8-2-1-3-14-11(8)10(9)7-15/h1-3,9-10,13H,4-7H2,(H,16,17)
InChIKeyRHGMQUCECMRYRK-UHFFFAOYSA-N
XLogP0.88
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid?
The IUPAC name of 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid (CID 67470243) is 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid.
What is the SMILES notation for 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid?
The canonical SMILES for 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid is O=C(O)N1CC2CNCc3cccnc3C2C1.
What is the InChIKey of 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid?
The InChIKey is RHGMQUCECMRYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c16-12(17)15-6-9-5-13-4-8-2-1-3-14-11(8)10(9)7-15/h1-3,9-10,13H,4-7H2,(H,16,17).
What are the key properties of 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid?
4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylic acid is sourced from PubChem (CID 67470243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).