4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol

C18H23NO3 — CID 54198259

IUPAC4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol
SMILESCC(C)(CO)Cn1c(O)c2c(c1O)-c1ccccc1CCC2
InChIInChI=1S/C18H23NO3/c1-18(2,11-20)10-19-16(21)14-9-5-7-12-6-3-4-8-13(12)15(14)17(19)22/h3-4,6,8,20-22H,5,7,9-11H2,1-2H3
InChIKeyPNJWBMSXEPEEGQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.07
Rot. Bonds3

About 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol

4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol (PubChem CID 54198259) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol.

Molecular Properties

Compound Name4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol
PubChem CID54198259
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol
SMILESCC(C)(CO)Cn1c(O)c2c(c1O)-c1ccccc1CCC2
InChIInChI=1S/C18H23NO3/c1-18(2,11-20)10-19-16(21)14-9-5-7-12-6-3-4-8-13(12)15(14)17(19)22/h3-4,6,8,20-22H,5,7,9-11H2,1-2H3
InChIKeyPNJWBMSXEPEEGQ-UHFFFAOYSA-N
XLogP3.07
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol?
The IUPAC name of 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol (CID 54198259) is 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol.
What is the SMILES notation for 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol?
The canonical SMILES for 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol is CC(C)(CO)Cn1c(O)c2c(c1O)-c1ccccc1CCC2.
What is the InChIKey of 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol?
The InChIKey is PNJWBMSXEPEEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2,11-20)10-19-16(21)14-9-5-7-12-6-3-4-8-13(12)15(14)17(19)22/h3-4,6,8,20-22H,5,7,9-11H2,1-2H3.
What are the key properties of 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol?
4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol has a molecular weight of 301.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,2-dimethylpropyl)-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaene-3,5-diol is sourced from PubChem (CID 54198259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).