9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol

C16H23NO2 — CID 54482874

IUPAC9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol
SMILESCCC1CC(CC)C2C3CC(c4c(O)[nH]c(O)c43)C12
InChIInChI=1S/C16H23NO2/c1-3-7-5-8(4-2)12-10-6-9(11(7)12)13-14(10)16(19)17-15(13)18/h7-12,17-19H,3-6H2,1-2H3
InChIKeyXQGHIFXJGOHRNK-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.70
Rot. Bonds2

About 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol

9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol (PubChem CID 54482874) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol
PubChem CID54482874
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol
SMILESCCC1CC(CC)C2C3CC(c4c(O)[nH]c(O)c43)C12
InChIInChI=1S/C16H23NO2/c1-3-7-5-8(4-2)12-10-6-9(11(7)12)13-14(10)16(19)17-15(13)18/h7-12,17-19H,3-6H2,1-2H3
InChIKeyXQGHIFXJGOHRNK-UHFFFAOYSA-N
XLogP3.70
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol?
The IUPAC name of 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol (CID 54482874) is 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol.
What is the SMILES notation for 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol?
The canonical SMILES for 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol is CCC1CC(CC)C2C3CC(c4c(O)[nH]c(O)c43)C12.
What is the InChIKey of 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol?
The InChIKey is XQGHIFXJGOHRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-7-5-8(4-2)12-10-6-9(11(7)12)13-14(10)16(19)17-15(13)18/h7-12,17-19H,3-6H2,1-2H3.
What are the key properties of 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol?
9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol has a molecular weight of 261.36 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diethyl-4-azatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-3,5-diol is sourced from PubChem (CID 54482874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).