2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one

C20H24N4O5 — CID 131683477

About 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one

2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one (PubChem CID 131683477) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
• PubChem CID: 131683477
• Molecular Formula: C20H24N4O5
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.17
• IUPAC Name: 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
• SMILES: Cn1c(C(=O)N2CCOC[C@]3(CCC(Cn4ncccc4=O)O3)C2)cccc1=O
• InChI: InChI=1S/C20H24N4O5/c1-22-16(4-2-5-17(22)25)19(27)23-10-11-28-14-20(13-23)8-7-15(29-20)12-24-18(26)6-3-9-21-24/h2-6,9,15H,7-8,10-14H2,1H3/t15?,20-/m0/s1
• InChIKey: URYNGDDHYGSMSC-MBABXSBOSA-N
• XLogP: 0.03
• TPSA: 95.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?

The IUPAC name of 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one (CID 131683477) is 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one.

What is the SMILES notation for 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?

The canonical SMILES for 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one is Cn1c(C(=O)N2CCOC[C@]3(CCC(Cn4ncccc4=O)O3)C2)cccc1=O.

What is the InChIKey of 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?

The InChIKey is URYNGDDHYGSMSC-MBABXSBOSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-22-16(4-2-5-17(22)25)19(27)23-10-11-28-14-20(13-23)8-7-15(29-20)12-24-18(26)6-3-9-21-24/h2-6,9,15H,7-8,10-14H2,1H3/t15?,20-/m0/s1.

What are the key properties of 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one?

2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one has a molecular weight of 400.44 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 131683477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).