3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one

C19H26N4O2 — CID 123275093

IUPAC3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one
SMILESCC1CC2CC(CC(C)(O)C2)N1C(=O)CCn1nnc2ccccc21
InChIInChI=1S/C19H26N4O2/c1-13-9-14-10-15(12-19(2,25)11-14)23(13)18(24)7-8-22-17-6-4-3-5-16(17)20-21-22/h3-6,13-15,25H,7-12H2,1-2H3
InChIKeyFIMNYCZDHNIVSK-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.36
Rot. Bonds3

About 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one

3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one (PubChem CID 123275093) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one
PubChem CID123275093
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one
SMILESCC1CC2CC(CC(C)(O)C2)N1C(=O)CCn1nnc2ccccc21
InChIInChI=1S/C19H26N4O2/c1-13-9-14-10-15(12-19(2,25)11-14)23(13)18(24)7-8-22-17-6-4-3-5-16(17)20-21-22/h3-6,13-15,25H,7-12H2,1-2H3
InChIKeyFIMNYCZDHNIVSK-UHFFFAOYSA-N
XLogP2.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one (CID 123275093) is 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one is CC1CC2CC(CC(C)(O)C2)N1C(=O)CCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one?
The InChIKey is FIMNYCZDHNIVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13-9-14-10-15(12-19(2,25)11-14)23(13)18(24)7-8-22-17-6-4-3-5-16(17)20-21-22/h3-6,13-15,25H,7-12H2,1-2H3.
What are the key properties of 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one?
3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-(7-hydroxy-3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)propan-1-one is sourced from PubChem (CID 123275093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).