(9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid

C12H15N3O3 — CID 141072819

IUPAC(9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H]2Cc3ccc(=O)[nH]c3N21
InChIInChI=1S/C12H15N3O3/c1-7-5-14(12(17)18)6-9-4-8-2-3-10(16)13-11(8)15(7)9/h2-3,7,9H,4-6H2,1H3,(H,13,16)(H,17,18)/t7-,9-/m1/s1
InChIKeyYORSLIVSKQPKRQ-VXNVDRBHSA-N
MW249.27 g/mol
LogP0.49
Rot. Bonds

About (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid

(9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid (PubChem CID 141072819) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid.

Molecular Properties

Compound Name(9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid
PubChem CID141072819
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H]2Cc3ccc(=O)[nH]c3N21
InChIInChI=1S/C12H15N3O3/c1-7-5-14(12(17)18)6-9-4-8-2-3-10(16)13-11(8)15(7)9/h2-3,7,9H,4-6H2,1H3,(H,13,16)(H,17,18)/t7-,9-/m1/s1
InChIKeyYORSLIVSKQPKRQ-VXNVDRBHSA-N
XLogP0.49
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid?
The IUPAC name of (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid (CID 141072819) is (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid.
What is the SMILES notation for (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid?
The canonical SMILES for (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid is C[C@@H]1CN(C(=O)O)C[C@H]2Cc3ccc(=O)[nH]c3N21.
What is the InChIKey of (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid?
The InChIKey is YORSLIVSKQPKRQ-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-5-14(12(17)18)6-9-4-8-2-3-10(16)13-11(8)15(7)9/h2-3,7,9H,4-6H2,1H3,(H,13,16)(H,17,18)/t7-,9-/m1/s1.
What are the key properties of (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid?
(9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid is sourced from PubChem (CID 141072819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).