4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid

C17H20N6O6 — CID 121332439

IUPAC4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(OC[C@@H]3CCn4cc([N+](=O)[O-])nc4O3)cn2)CC1
InChIInChI=1S/C17H20N6O6/c24-17(25)21-7-5-20(6-8-21)14-2-1-12(9-18-14)28-11-13-3-4-22-10-15(23(26)27)19-16(22)29-13/h1-2,9-10,13H,3-8,11H2,(H,24,25)/t13-/m0/s1
InChIKeyWATOKNMJUSIDEY-ZDUSSCGKSA-N
MW404.38 g/mol
LogP1.22
Rot. Bonds5

About 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 121332439) has the molecular formula C17H20N6O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID121332439
Molecular FormulaC17H20N6O6
Molecular Weight404.38 g/mol
Exact Mass404.14
IUPAC Name4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(OC[C@@H]3CCn4cc([N+](=O)[O-])nc4O3)cn2)CC1
InChIInChI=1S/C17H20N6O6/c24-17(25)21-7-5-20(6-8-21)14-2-1-12(9-18-14)28-11-13-3-4-22-10-15(23(26)27)19-16(22)29-13/h1-2,9-10,13H,3-8,11H2,(H,24,25)/t13-/m0/s1
InChIKeyWATOKNMJUSIDEY-ZDUSSCGKSA-N
XLogP1.22
TPSA136.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid (CID 121332439) is 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(OC[C@@H]3CCn4cc([N+](=O)[O-])nc4O3)cn2)CC1.
What is the InChIKey of 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is WATOKNMJUSIDEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N6O6/c24-17(25)21-7-5-20(6-8-21)14-2-1-12(9-18-14)28-11-13-3-4-22-10-15(23(26)27)19-16(22)29-13/h1-2,9-10,13H,3-8,11H2,(H,24,25)/t13-/m0/s1.
What are the key properties of 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 404.38 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 121332439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).