14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid

C17H13N3O5 — CID 18790667

IUPAC14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
SMILESCC(C(=O)O)c1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12
InChIInChI=1S/C17H13N3O5/c1-7(16(22)23)8-3-2-4-9-10(8)5-12-13(9)19-15(21)14-18-11(17(24)25)6-20(12)14/h2-4,6-7H,5H2,1H3,(H,19,21)(H,22,23)(H,24,25)
InChIKeySSDOVUYVSUNZGL-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.48
Rot. Bonds3

About 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid

14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid (PubChem CID 18790667) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
PubChem CID18790667
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
SMILESCC(C(=O)O)c1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12
InChIInChI=1S/C17H13N3O5/c1-7(16(22)23)8-3-2-4-9-10(8)5-12-13(9)19-15(21)14-18-11(17(24)25)6-20(12)14/h2-4,6-7H,5H2,1H3,(H,19,21)(H,22,23)(H,24,25)
InChIKeySSDOVUYVSUNZGL-UHFFFAOYSA-N
XLogP1.48
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid?
The IUPAC name of 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid (CID 18790667) is 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid.
What is the SMILES notation for 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid?
The canonical SMILES for 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid is CC(C(=O)O)c1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12.
What is the InChIKey of 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid?
The InChIKey is SSDOVUYVSUNZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-7(16(22)23)8-3-2-4-9-10(8)5-12-13(9)19-15(21)14-18-11(17(24)25)6-20(12)14/h2-4,6-7H,5H2,1H3,(H,19,21)(H,22,23)(H,24,25).
What are the key properties of 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid?
14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(1-carboxyethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid is sourced from PubChem (CID 18790667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).