(4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane

C14H15N3O — CID 139571429

IUPAC(4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane
SMILESC#Cc1ccc(N2C[C@@H]3C2CN3C2COC2)nc1
InChIInChI=1S/C14H15N3O/c1-2-10-3-4-14(15-5-10)17-7-12-13(17)6-16(12)11-8-18-9-11/h1,3-5,11-13H,6-9H2/t12-,13?/m1/s1
InChIKeyDHTPYKTWDHUVQA-PZORYLMUSA-N
MW241.29 g/mol
LogP0.33
Rot. Bonds2

About (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane

(4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane (PubChem CID 139571429) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane.

Molecular Properties

Compound Name(4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane
PubChem CID139571429
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name(4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane
SMILESC#Cc1ccc(N2C[C@@H]3C2CN3C2COC2)nc1
InChIInChI=1S/C14H15N3O/c1-2-10-3-4-14(15-5-10)17-7-12-13(17)6-16(12)11-8-18-9-11/h1,3-5,11-13H,6-9H2/t12-,13?/m1/s1
InChIKeyDHTPYKTWDHUVQA-PZORYLMUSA-N
XLogP0.33
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane?
The IUPAC name of (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane (CID 139571429) is (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane.
What is the SMILES notation for (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane?
The canonical SMILES for (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane is C#Cc1ccc(N2C[C@@H]3C2CN3C2COC2)nc1.
What is the InChIKey of (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane?
The InChIKey is DHTPYKTWDHUVQA-PZORYLMUSA-N. The full InChI is InChI=1S/C14H15N3O/c1-2-10-3-4-14(15-5-10)17-7-12-13(17)6-16(12)11-8-18-9-11/h1,3-5,11-13H,6-9H2/t12-,13?/m1/s1.
What are the key properties of (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane?
(4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane has a molecular weight of 241.29 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(5-ethynyl-2-pyridinyl)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.0]hexane is sourced from PubChem (CID 139571429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).