1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol

C28H27NO — CID 68961977

IUPAC1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol
SMILESOC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)C12CCN(CC1)CC2
InChIInChI=1S/C28H27NO/c30-28(27-13-16-29(17-14-27)18-15-27,25-11-9-21-5-1-3-7-23(21)19-25)26-12-10-22-6-2-4-8-24(22)20-26/h1-12,19-20,30H,13-18H2
InChIKeyZKZIXFZOCVKQFN-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.71
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol

1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol (PubChem CID 68961977) has the molecular formula C28H27NO and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol
PubChem CID68961977
Molecular FormulaC28H27NO
Molecular Weight393.53 g/mol
Exact Mass393.21
IUPAC Name1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol
SMILESOC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)C12CCN(CC1)CC2
InChIInChI=1S/C28H27NO/c30-28(27-13-16-29(17-14-27)18-15-27,25-11-9-21-5-1-3-7-23(21)19-25)26-12-10-22-6-2-4-8-24(22)20-26/h1-12,19-20,30H,13-18H2
InChIKeyZKZIXFZOCVKQFN-UHFFFAOYSA-N
XLogP5.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol (CID 68961977) is 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol is OC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)C12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol?
The InChIKey is ZKZIXFZOCVKQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO/c30-28(27-13-16-29(17-14-27)18-15-27,25-11-9-21-5-1-3-7-23(21)19-25)26-12-10-22-6-2-4-8-24(22)20-26/h1-12,19-20,30H,13-18H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol?
1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol has a molecular weight of 393.53 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-yl(dinaphthalen-2-yl)methanol is sourced from PubChem (CID 68961977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).