N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide

C13H15N5O3 — CID 162624364

IUPACN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H15N5O3/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)21/h3-6,9-10,21H,1-2,7H2,(H2,14,16,19)/t9-,10+/m1/s1
InChIKeyJBTHUNSZPQXDOA-ZJUUUORDSA-N
MW289.29 g/mol
LogP0.45
Rot. Bonds2

About N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide

N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide (PubChem CID 162624364) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide
PubChem CID162624364
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H15N5O3/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)21/h3-6,9-10,21H,1-2,7H2,(H2,14,16,19)/t9-,10+/m1/s1
InChIKeyJBTHUNSZPQXDOA-ZJUUUORDSA-N
XLogP0.45
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide (CID 162624364) is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide is [H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide?
The InChIKey is JBTHUNSZPQXDOA-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-11(16-12(19)8-3-5-15-6-4-8)10-2-1-9-7-17(10)13(20)18(9)21/h3-6,9-10,21H,1-2,7H2,(H2,14,16,19)/t9-,10+/m1/s1.
What are the key properties of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide?
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide has a molecular weight of 289.29 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide is sourced from PubChem (CID 162624364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).