(9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid

C14H19N3O3 — CID 154242747

IUPAC(9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid
SMILESCc1nc2c(cc1CO)C[C@@H]1CN(C(=O)O)C[C@@H](C)N21
InChIInChI=1S/C14H19N3O3/c1-8-5-16(14(19)20)6-12-4-10-3-11(7-18)9(2)15-13(10)17(8)12/h3,8,12,18H,4-7H2,1-2H3,(H,19,20)/t8-,12-/m1/s1
InChIKeyGSOCWJANIJIMHS-PRHODGIISA-N
MW277.32 g/mol
LogP1.00
Rot. Bonds1

About (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid

(9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid (PubChem CID 154242747) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid.

Molecular Properties

Compound Name(9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid
PubChem CID154242747
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid
SMILESCc1nc2c(cc1CO)C[C@@H]1CN(C(=O)O)C[C@@H](C)N21
InChIInChI=1S/C14H19N3O3/c1-8-5-16(14(19)20)6-12-4-10-3-11(7-18)9(2)15-13(10)17(8)12/h3,8,12,18H,4-7H2,1-2H3,(H,19,20)/t8-,12-/m1/s1
InChIKeyGSOCWJANIJIMHS-PRHODGIISA-N
XLogP1.00
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid?
The IUPAC name of (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid (CID 154242747) is (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid.
What is the SMILES notation for (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid?
The canonical SMILES for (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid is Cc1nc2c(cc1CO)C[C@@H]1CN(C(=O)O)C[C@@H](C)N21.
What is the InChIKey of (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid?
The InChIKey is GSOCWJANIJIMHS-PRHODGIISA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8-5-16(14(19)20)6-12-4-10-3-11(7-18)9(2)15-13(10)17(8)12/h3,8,12,18H,4-7H2,1-2H3,(H,19,20)/t8-,12-/m1/s1.
What are the key properties of (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid?
(9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-(hydroxymethyl)-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylic acid is sourced from PubChem (CID 154242747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).