5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile

C25H25N7O2S — CID 130245132

About 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile

5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 130245132) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
• PubChem CID: 130245132
• Molecular Formula: C25H25N7O2S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.18
• IUPAC Name: 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
• SMILES: Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(CC#N)CC4)nc3)C2=S)cnc1C#N
• InChI: InChI=1S/C25H25N7O2S/c1-17-13-19(16-28-21(17)14-27)31-23(33)25(7-2-8-25)32(24(31)35)18-3-4-22(29-15-18)34-20-5-10-30(11-6-20)12-9-26/h3-4,13,15-16,20H,2,5-8,10-12H2,1H3
• InChIKey: ROZGPEIEXGODIG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 109.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

The IUPAC name of 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (CID 130245132) is 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(CC#N)CC4)nc3)C2=S)cnc1C#N.

What is the InChIKey of 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

The InChIKey is ROZGPEIEXGODIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-17-13-19(16-28-21(17)14-27)31-23(33)25(7-2-8-25)32(24(31)35)18-3-4-22(29-15-18)34-20-5-10-30(11-6-20)12-9-26/h3-4,13,15-16,20H,2,5-8,10-12H2,1H3.

What are the key properties of 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 487.59 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 130245132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).