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

C13H17N3O3 — CID 141072830

IUPAC(9R,13R)-4-(hydroxymethyl)-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(CO)nc3N21
InChIInChI=1S/C13H17N3O3/c1-8-5-15(13(18)19)6-11-4-9-2-3-10(7-17)14-12(9)16(8)11/h2-3,8,11,17H,4-7H2,1H3,(H,18,19)/t8-,11-/m1/s1
InChIKeyIWROVQOKFOJUBL-LDYMZIIASA-N
MW263.30 g/mol
LogP0.69
Rot. Bonds1

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

(9R,13R)-4-(hydroxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 141072830) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (9R,13R)-4-(hydroxymethyl)-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-(hydroxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
PubChem CID141072830
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(9R,13R)-4-(hydroxymethyl)-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(CO)nc3N21
InChIInChI=1S/C13H17N3O3/c1-8-5-15(13(18)19)6-11-4-9-2-3-10(7-17)14-12(9)16(8)11/h2-3,8,11,17H,4-7H2,1H3,(H,18,19)/t8-,11-/m1/s1
InChIKeyIWROVQOKFOJUBL-LDYMZIIASA-N
XLogP0.69
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-4-(hydroxymethyl)-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-(hydroxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (CID 141072830) is (9R,13R)-4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)nc3N21.
What is the InChIKey of (9R,13R)-4-(hydroxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is IWROVQOKFOJUBL-LDYMZIIASA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-5-15(13(18)19)6-11-4-9-2-3-10(7-17)14-12(9)16(8)11/h2-3,8,11,17H,4-7H2,1H3,(H,18,19)/t8-,11-/m1/s1.
What are the key properties of (9R,13R)-4-(hydroxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
(9R,13R)-4-(hydroxymethyl)-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 263.30 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-(hydroxymethyl)-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 141072830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).