3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C16H16N2O3 — CID 103552224

IUPAC3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1cccc(C#CCCO)n1
InChIInChI=1S/C16H16N2O3/c19-9-2-1-4-13-5-3-6-14(17-13)18-15(20)11-7-8-12(10-11)16(18)21/h3,5-6,11-12,19H,2,7-10H2
InChIKeyKUQUNDWNSPJISQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.11
Rot. Bonds2

About 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103552224) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103552224
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1cccc(C#CCCO)n1
InChIInChI=1S/C16H16N2O3/c19-9-2-1-4-13-5-3-6-14(17-13)18-15(20)11-7-8-12(10-11)16(18)21/h3,5-6,11-12,19H,2,7-10H2
InChIKeyKUQUNDWNSPJISQ-UHFFFAOYSA-N
XLogP1.11
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103552224) is 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1c1cccc(C#CCCO)n1.
What is the InChIKey of 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is KUQUNDWNSPJISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-9-2-1-4-13-5-3-6-14(17-13)18-15(20)11-7-8-12(10-11)16(18)21/h3,5-6,11-12,19H,2,7-10H2.
What are the key properties of 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 284.32 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103552224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).