(6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid

C15H17N3O4 — CID 118916511

IUPAC(6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid
SMILESNc1ccc2c(c1)NC(=O)CC/C=C/CC(C(=O)O)NC2=O
InChIInChI=1S/C15H17N3O4/c16-9-6-7-10-12(8-9)17-13(19)5-3-1-2-4-11(15(21)22)18-14(10)20/h1-2,6-8,11H,3-5,16H2,(H,17,19)(H,18,20)(H,21,22)/b2-1+
InChIKeyPIQIQTWGRCPZRA-OWOJBTEDSA-N
MW303.32 g/mol
LogP1.13
Rot. Bonds1

About (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid

(6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid (PubChem CID 118916511) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid.

Molecular Properties

Compound Name(6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid
PubChem CID118916511
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid
SMILESNc1ccc2c(c1)NC(=O)CC/C=C/CC(C(=O)O)NC2=O
InChIInChI=1S/C15H17N3O4/c16-9-6-7-10-12(8-9)17-13(19)5-3-1-2-4-11(15(21)22)18-14(10)20/h1-2,6-8,11H,3-5,16H2,(H,17,19)(H,18,20)(H,21,22)/b2-1+
InChIKeyPIQIQTWGRCPZRA-OWOJBTEDSA-N
XLogP1.13
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-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 (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid?
The IUPAC name of (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid (CID 118916511) is (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid.
What is the SMILES notation for (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid?
The canonical SMILES for (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid is Nc1ccc2c(c1)NC(=O)CC/C=C/CC(C(=O)O)NC2=O.
What is the InChIKey of (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid?
The InChIKey is PIQIQTWGRCPZRA-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H17N3O4/c16-9-6-7-10-12(8-9)17-13(19)5-3-1-2-4-11(15(21)22)18-14(10)20/h1-2,6-8,11H,3-5,16H2,(H,17,19)(H,18,20)(H,21,22)/b2-1+.
What are the key properties of (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid?
(6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 1.13, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-15-amino-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraene-9-carboxylic acid is sourced from PubChem (CID 118916511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).