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

C13H14N4O2 — CID 150782787

IUPAC(9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H]2Cc3ccc(C#N)nc3N21
InChIInChI=1S/C13H14N4O2/c1-8-6-16(13(18)19)7-11-4-9-2-3-10(5-14)15-12(9)17(8)11/h2-3,8,11H,4,6-7H2,1H3,(H,18,19)/t8-,11-/m1/s1
InChIKeyKCFQAKITMNXLFX-LDYMZIIASA-N
MW258.28 g/mol
LogP1.07
Rot. Bonds

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

(9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 150782787) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
PubChem CID150782787
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C[C@H]2Cc3ccc(C#N)nc3N21
InChIInChI=1S/C13H14N4O2/c1-8-6-16(13(18)19)7-11-4-9-2-3-10(5-14)15-12(9)17(8)11/h2-3,8,11H,4,6-7H2,1H3,(H,18,19)/t8-,11-/m1/s1
InChIKeyKCFQAKITMNXLFX-LDYMZIIASA-N
XLogP1.07
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (CID 150782787) is (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid is C[C@@H]1CN(C(=O)O)C[C@H]2Cc3ccc(C#N)nc3N21.
What is the InChIKey of (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is KCFQAKITMNXLFX-LDYMZIIASA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-6-16(13(18)19)7-11-4-9-2-3-10(5-14)15-12(9)17(8)11/h2-3,8,11H,4,6-7H2,1H3,(H,18,19)/t8-,11-/m1/s1.
What are the key properties of (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
(9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-cyano-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 150782787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).