6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde

C18H22N8O3 — CID 154995055

About 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde

6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde (PubChem CID 154995055) has the molecular formula C18H22N8O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde
• PubChem CID: 154995055
• Molecular Formula: C18H22N8O3
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.18
• IUPAC Name: 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde
• SMILES: CNNC1C=C(N2COc3cc(C(=O)N4CCCC4)[nH]c32)C=C(N2C=N2)N1C=O
• InChI: InChI=1S/C18H22N8O3/c1-19-22-15-6-12(7-16(24(15)10-27)26-9-20-26)25-11-29-14-8-13(21-17(14)25)18(28)23-4-2-3-5-23/h6-10,15,19,21-22H,2-5,11H2,1H3
• InChIKey: HQWZCTNWZHVEDX-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 108.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde?

The IUPAC name of 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde (CID 154995055) is 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde.

What is the SMILES notation for 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde?

The canonical SMILES for 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde is CNNC1C=C(N2COc3cc(C(=O)N4CCCC4)[nH]c32)C=C(N2C=N2)N1C=O.

What is the InChIKey of 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde?

The InChIKey is HQWZCTNWZHVEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O3/c1-19-22-15-6-12(7-16(24(15)10-27)26-9-20-26)25-11-29-14-8-13(21-17(14)25)18(28)23-4-2-3-5-23/h6-10,15,19,21-22H,2-5,11H2,1H3.

What are the key properties of 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde?

6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde has a molecular weight of 398.43 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(diazirin-1-yl)-2-(2-methylhydrazinyl)-4-[5-(pyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 154995055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).