5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile

C20H18N4O3 — CID 125442252

About 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile

5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile (PubChem CID 125442252) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile
• PubChem CID: 125442252
• Molecular Formula: C20H18N4O3
• Molecular Weight: 362.39 g/mol
• Exact Mass: 362.14
• IUPAC Name: 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile
• SMILES: CN1C[C@@]2(CCN(C(=O)c3cccc(-c4ccc(C#N)nc4)c3)C2)OC1=O
• InChI: InChI=1S/C20H18N4O3/c1-23-12-20(27-19(23)26)7-8-24(13-20)18(25)15-4-2-3-14(9-15)16-5-6-17(10-21)22-11-16/h2-6,9,11H,7-8,12-13H2,1H3/t20-/m1/s1
• InChIKey: VCASVYKIUGEBLJ-HXUWFJFHSA-N
• XLogP: 2.29
• TPSA: 86.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.39
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile (CID 125442252) is 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile is CN1C[C@@]2(CCN(C(=O)c3cccc(-c4ccc(C#N)nc4)c3)C2)OC1=O.

What is the InChIKey of 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile?

The InChIKey is VCASVYKIUGEBLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-23-12-20(27-19(23)26)7-8-24(13-20)18(25)15-4-2-3-14(9-15)16-5-6-17(10-21)22-11-16/h2-6,9,11H,7-8,12-13H2,1H3/t20-/m1/s1.

What are the key properties of 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile?

5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile has a molecular weight of 362.39 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(5S)-3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 125442252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).