14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

C16H11N3O5 — CID 10358936

IUPAC14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESO=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12
InChIInChI=1S/C16H11N3O5/c20-12(21)4-7-2-1-3-8-9(7)5-11-13(8)18-15(22)14-17-10(16(23)24)6-19(11)14/h1-3,6H,4-5H2,(H,18,22)(H,20,21)(H,23,24)
InChIKeyKGABLDAFOWCUMF-UHFFFAOYSA-N
MW325.28 g/mol
LogP0.92
Rot. Bonds3

About 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (PubChem CID 10358936) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
PubChem CID10358936
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESO=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12
InChIInChI=1S/C16H11N3O5/c20-12(21)4-7-2-1-3-8-9(7)5-11-13(8)18-15(22)14-17-10(16(23)24)6-19(11)14/h1-3,6H,4-5H2,(H,18,22)(H,20,21)(H,23,24)
InChIKeyKGABLDAFOWCUMF-UHFFFAOYSA-N
XLogP0.92
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The IUPAC name of 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (CID 10358936) is 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.
What is the SMILES notation for 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The canonical SMILES for 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is O=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12.
What is the InChIKey of 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The InChIKey is KGABLDAFOWCUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-12(21)4-7-2-1-3-8-9(7)5-11-13(8)18-15(22)14-17-10(16(23)24)6-19(11)14/h1-3,6H,4-5H2,(H,18,22)(H,20,21)(H,23,24).
What are the key properties of 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is sourced from PubChem (CID 10358936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).