3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile

C23H28N4O — CID 97487706

About 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile

3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile (PubChem CID 97487706) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
• PubChem CID: 97487706
• Molecular Formula: C23H28N4O
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.23
• IUPAC Name: 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
• SMILES: CN(Cc1cccnc1)[C@@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1
• InChI: InChI=1S/C23H28N4O/c1-26(16-21-6-3-9-25-15-21)22-13-23(28-18-22)7-10-27(11-8-23)17-20-5-2-4-19(12-20)14-24/h2-6,9,12,15,22H,7-8,10-11,13,16-18H2,1H3/t22-/m0/s1
• InChIKey: DQQCLTKHZWKBNF-QFIPXVFZSA-N
• XLogP: 3.21
• TPSA: 52.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile?

The IUPAC name of 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile (CID 97487706) is 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile is CN(Cc1cccnc1)[C@@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.

What is the InChIKey of 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile?

The InChIKey is DQQCLTKHZWKBNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N4O/c1-26(16-21-6-3-9-25-15-21)22-13-23(28-18-22)7-10-27(11-8-23)17-20-5-2-4-19(12-20)14-24/h2-6,9,12,15,22H,7-8,10-11,13,16-18H2,1H3/t22-/m0/s1.

What are the key properties of 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile?

3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile has a molecular weight of 376.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 97487706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).