[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol

C12H17N3O — CID 21044391

IUPAC[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol
SMILESC[C@@H]1CNC[C@H]2Cc3ccc(CO)nc3N21
InChIInChI=1S/C12H17N3O/c1-8-5-13-6-11-4-9-2-3-10(7-16)14-12(9)15(8)11/h2-3,8,11,13,16H,4-7H2,1H3/t8-,11-/m1/s1
InChIKeyUKUYYAKTAQAUQY-LDYMZIIASA-N
MW219.29 g/mol
LogP0.30
Rot. Bonds1

About [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol

[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol (PubChem CID 21044391) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol.

Molecular Properties

Compound Name[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol
PubChem CID21044391
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol
SMILESC[C@@H]1CNC[C@H]2Cc3ccc(CO)nc3N21
InChIInChI=1S/C12H17N3O/c1-8-5-13-6-11-4-9-2-3-10(7-16)14-12(9)15(8)11/h2-3,8,11,13,16H,4-7H2,1H3/t8-,11-/m1/s1
InChIKeyUKUYYAKTAQAUQY-LDYMZIIASA-N
XLogP0.30
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol 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)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol?
The IUPAC name of [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol (CID 21044391) is [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol.
What is the SMILES notation for [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol?
The canonical SMILES for [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol is C[C@@H]1CNC[C@H]2Cc3ccc(CO)nc3N21.
What is the InChIKey of [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol?
The InChIKey is UKUYYAKTAQAUQY-LDYMZIIASA-N. The full InChI is InChI=1S/C12H17N3O/c1-8-5-13-6-11-4-9-2-3-10(7-16)14-12(9)15(8)11/h2-3,8,11,13,16H,4-7H2,1H3/t8-,11-/m1/s1.
What are the key properties of [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol?
[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol has a molecular weight of 219.29 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]methanol is sourced from PubChem (CID 21044391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).