(1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C11H14N4O — CID 154568883

IUPAC(1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESNc1ncccc1CN1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C11H14N4O/c12-10-7(2-1-3-13-10)5-15-6-8-4-9(15)11(16)14-8/h1-3,8-9H,4-6H2,(H2,12,13)(H,14,16)/t8-,9-/m0/s1
InChIKeyONBIFYKSPXFTDV-IUCAKERBSA-N
MW218.26 g/mol
LogP-0.26
Rot. Bonds2

About (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 154568883) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID154568883
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name(1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESNc1ncccc1CN1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C11H14N4O/c12-10-7(2-1-3-13-10)5-15-6-8-4-9(15)11(16)14-8/h1-3,8-9H,4-6H2,(H2,12,13)(H,14,16)/t8-,9-/m0/s1
InChIKeyONBIFYKSPXFTDV-IUCAKERBSA-N
XLogP-0.26
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 154568883) is (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is Nc1ncccc1CN1C[C@@H]2C[C@H]1C(=O)N2.
What is the InChIKey of (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is ONBIFYKSPXFTDV-IUCAKERBSA-N. The full InChI is InChI=1S/C11H14N4O/c12-10-7(2-1-3-13-10)5-15-6-8-4-9(15)11(16)14-8/h1-3,8-9H,4-6H2,(H2,12,13)(H,14,16)/t8-,9-/m0/s1.
What are the key properties of (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 218.26 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(2-amino-3-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 154568883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).