4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

C16H24N4O5 — CID 70728716

About 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione (PubChem CID 70728716) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione.

Molecular Properties

• Compound Name: 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
• PubChem CID: 70728716
• Molecular Formula: C16H24N4O5
• Molecular Weight: 352.39 g/mol
• Exact Mass: 352.17
• IUPAC Name: 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
• SMILES: O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCOCC(O)(CN2CCCC2)C1
• InChI: InChI=1S/C16H24N4O5/c21-13-7-12(15(23)18-17-13)8-14(22)20-5-6-25-11-16(24,10-20)9-19-3-1-2-4-19/h7,24H,1-6,8-11H2,(H,17,21)(H,18,23)
• InChIKey: NOICEUZXQDNGRI-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 118.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.39
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione?

The IUPAC name of 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione (CID 70728716) is 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione.

What is the SMILES notation for 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione?

The canonical SMILES for 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione is O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCOCC(O)(CN2CCCC2)C1.

What is the InChIKey of 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione?

The InChIKey is NOICEUZXQDNGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c21-13-7-12(15(23)18-17-13)8-14(22)20-5-6-25-11-16(24,10-20)9-19-3-1-2-4-19/h7,24H,1-6,8-11H2,(H,17,21)(H,18,23).

What are the key properties of 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione?

4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione has a molecular weight of 352.39 g/mol, XLogP of -1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione is sourced from PubChem (CID 70728716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).