13-(methylcarbamoylamino)-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

C16H13N5O4 — CID 10382548

IUPAC13-(methylcarbamoylamino)-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
SMILESCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12
InChIInChI=1S/C16H13N5O4/c1-17-16(25)18-8-2-3-9-7(4-8)5-11-12(9)20-14(22)13-19-10(15(23)24)6-21(11)13/h2-4,6H,5H2,1H3,(H,20,22)(H,23,24)(H2,17,18,25)
InChIKeyPJBRFRSQMWGRGK-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.04
Rot. Bonds2

About 13-(methylcarbamoylamino)-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

13-(methylcarbamoylamino)-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 10382548) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 13-(methylcarbamoylamino)-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 Name13-(methylcarbamoylamino)-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 CID10382548
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name13-(methylcarbamoylamino)-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
SMILESCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12
InChIInChI=1S/C16H13N5O4/c1-17-16(25)18-8-2-3-9-7(4-8)5-11-12(9)20-14(22)13-19-10(15(23)24)6-21(11)13/h2-4,6H,5H2,1H3,(H,20,22)(H,23,24)(H2,17,18,25)
InChIKeyPJBRFRSQMWGRGK-UHFFFAOYSA-N
XLogP1.04
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 13-(methylcarbamoylamino)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(methylcarbamoylamino)-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 13-(methylcarbamoylamino)-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 10382548) is 13-(methylcarbamoylamino)-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 13-(methylcarbamoylamino)-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 13-(methylcarbamoylamino)-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 CNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12.
What is the InChIKey of 13-(methylcarbamoylamino)-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 PJBRFRSQMWGRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-17-16(25)18-8-2-3-9-7(4-8)5-11-12(9)20-14(22)13-19-10(15(23)24)6-21(11)13/h2-4,6H,5H2,1H3,(H,20,22)(H,23,24)(H2,17,18,25).
What are the key properties of 13-(methylcarbamoylamino)-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?
13-(methylcarbamoylamino)-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 1.04, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(methylcarbamoylamino)-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 10382548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).