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

C13H19N3O — CID 21044398

IUPAC(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol
SMILESC[C@H](O)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C13H19N3O/c1-8-6-14-7-11-5-10-3-4-12(9(2)17)15-13(10)16(8)11/h3-4,8-9,11,14,17H,5-7H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyVFLUBEQSNNICTK-WCABBAIRSA-N
MW233.31 g/mol
LogP0.86
Rot. Bonds1

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

(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol (PubChem CID 21044398) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol
PubChem CID21044398
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol
SMILESC[C@H](O)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C13H19N3O/c1-8-6-14-7-11-5-10-3-4-12(9(2)17)15-13(10)16(8)11/h3-4,8-9,11,14,17H,5-7H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyVFLUBEQSNNICTK-WCABBAIRSA-N
XLogP0.86
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol?
The IUPAC name of (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol (CID 21044398) is (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol.
What is the SMILES notation for (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol?
The canonical SMILES for (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol is C[C@H](O)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.
What is the InChIKey of (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol?
The InChIKey is VFLUBEQSNNICTK-WCABBAIRSA-N. The full InChI is InChI=1S/C13H19N3O/c1-8-6-14-7-11-5-10-3-4-12(9(2)17)15-13(10)16(8)11/h3-4,8-9,11,14,17H,5-7H2,1-2H3/t8-,9+,11-/m1/s1.
What are the key properties of (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol?
(1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol has a molecular weight of 233.31 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-4-yl]ethanol is sourced from PubChem (CID 21044398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).