4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol

C16H21NO2 — CID 54492301

IUPAC4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol
SMILESCC1C(C)C2CC1C1C3CC(c4c(O)[nH]c(O)c43)C21
InChIInChI=1S/C16H21NO2/c1-5-6(2)8-3-7(5)11-9-4-10(12(8)11)14-13(9)15(18)17-16(14)19/h5-12,17-19H,3-4H2,1-2H3
InChIKeyXWOTXNFRHLGEPR-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.16
Rot. Bonds

About 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol

4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol (PubChem CID 54492301) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol.

Molecular Properties

Compound Name4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol
PubChem CID54492301
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol
SMILESCC1C(C)C2CC1C1C3CC(c4c(O)[nH]c(O)c43)C21
InChIInChI=1S/C16H21NO2/c1-5-6(2)8-3-7(5)11-9-4-10(12(8)11)14-13(9)15(18)17-16(14)19/h5-12,17-19H,3-4H2,1-2H3
InChIKeyXWOTXNFRHLGEPR-UHFFFAOYSA-N
XLogP3.16
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol?
The IUPAC name of 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol (CID 54492301) is 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol.
What is the SMILES notation for 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol?
The canonical SMILES for 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol is CC1C(C)C2CC1C1C3CC(c4c(O)[nH]c(O)c43)C21.
What is the InChIKey of 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol?
The InChIKey is XWOTXNFRHLGEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-6(2)8-3-7(5)11-9-4-10(12(8)11)14-13(9)15(18)17-16(14)19/h5-12,17-19H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol?
4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol has a molecular weight of 259.35 g/mol, XLogP of 3.16, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-9,12-diene-10,12-diol is sourced from PubChem (CID 54492301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).