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

C18H26N4O4 — CID 150634348

IUPAC(9R,13R)-4-(tert-butylcarbamoyloxymethyl)-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(COC(=O)NC(C)(C)C)nc3N21
InChIInChI=1S/C18H26N4O4/c1-11-8-21(17(24)25)9-14-7-12-5-6-13(19-15(12)22(11)14)10-26-16(23)20-18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,20,23)(H,24,25)/t11-,14-/m1/s1
InChIKeyIYOKSPUVUYDOIL-BXUZGUMPSA-N
MW362.43 g/mol
LogP2.22
Rot. Bonds2

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

(9R,13R)-4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 150634348) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (9R,13R)-4-(tert-butylcarbamoyloxymethyl)-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-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid
PubChem CID150634348
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(9R,13R)-4-(tert-butylcarbamoyloxymethyl)-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(COC(=O)NC(C)(C)C)nc3N21
InChIInChI=1S/C18H26N4O4/c1-11-8-21(17(24)25)9-14-7-12-5-6-13(19-15(12)22(11)14)10-26-16(23)20-18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,20,23)(H,24,25)/t11-,14-/m1/s1
InChIKeyIYOKSPUVUYDOIL-BXUZGUMPSA-N
XLogP2.22
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9R,13R)-4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-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 (9R,13R)-4-(tert-butylcarbamoyloxymethyl)-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-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid (CID 150634348) is (9R,13R)-4-(tert-butylcarbamoyloxymethyl)-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-(tert-butylcarbamoyloxymethyl)-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-(tert-butylcarbamoyloxymethyl)-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(COC(=O)NC(C)(C)C)nc3N21.
What is the InChIKey of (9R,13R)-4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is IYOKSPUVUYDOIL-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-11-8-21(17(24)25)9-14-7-12-5-6-13(19-15(12)22(11)14)10-26-16(23)20-18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,20,23)(H,24,25)/t11-,14-/m1/s1.
What are the key properties of (9R,13R)-4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylic acid?
(9R,13R)-4-(tert-butylcarbamoyloxymethyl)-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 362.43 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-(tert-butylcarbamoyloxymethyl)-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 150634348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).