2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid

C21H19NO6 — CID 134333648

IUPAC2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)c2cc3c4c(c2O)CCCN4CCC3)c1
InChIInChI=1S/C21H19NO6/c23-18-14-4-2-8-22-7-1-3-11(17(14)22)9-16(18)19(24)15-10-12(20(25)26)5-6-13(15)21(27)28/h5-6,9-10,23H,1-4,7-8H2,(H,25,26)(H,27,28)
InChIKeyOKTUPBHLRMLMMB-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.72
Rot. Bonds4

About 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid

2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid (PubChem CID 134333648) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid.

Molecular Properties

Compound Name2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid
PubChem CID134333648
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)c2cc3c4c(c2O)CCCN4CCC3)c1
InChIInChI=1S/C21H19NO6/c23-18-14-4-2-8-22-7-1-3-11(17(14)22)9-16(18)19(24)15-10-12(20(25)26)5-6-13(15)21(27)28/h5-6,9-10,23H,1-4,7-8H2,(H,25,26)(H,27,28)
InChIKeyOKTUPBHLRMLMMB-UHFFFAOYSA-N
XLogP2.72
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid?
The IUPAC name of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid (CID 134333648) is 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid.
What is the SMILES notation for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid?
The canonical SMILES for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(C(=O)c2cc3c4c(c2O)CCCN4CCC3)c1.
What is the InChIKey of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid?
The InChIKey is OKTUPBHLRMLMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c23-18-14-4-2-8-22-7-1-3-11(17(14)22)9-16(18)19(24)15-10-12(20(25)26)5-6-13(15)21(27)28/h5-6,9-10,23H,1-4,7-8H2,(H,25,26)(H,27,28).
What are the key properties of 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid?
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid has a molecular weight of 381.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)terephthalic acid is sourced from PubChem (CID 134333648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).