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

C24H28N6O2S — CID 130318999

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

5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 130318999) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
• PubChem CID: 130318999
• Molecular Formula: C24H28N6O2S
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.20
• IUPAC Name: 5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
• SMILES: Cc1cc(N2C(=S)N(c3ccc(OC4CCN(C)CC4)nc3)C3(CCC3)C2O)cnc1C#N
• InChI: InChI=1S/C24H28N6O2S/c1-16-12-18(15-26-20(16)13-25)29-22(31)24(8-3-9-24)30(23(29)33)17-4-5-21(27-14-17)32-19-6-10-28(2)11-7-19/h4-5,12,14-15,19,22,31H,3,6-11H2,1-2H3
• InChIKey: USKDJHNGINVYGK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 88.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (CID 130318999) is 5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

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

The canonical SMILES for 5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=S)N(c3ccc(OC4CCN(C)CC4)nc3)C3(CCC3)C2O)cnc1C#N.

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

The InChIKey is USKDJHNGINVYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-16-12-18(15-26-20(16)13-25)29-22(31)24(8-3-9-24)30(23(29)33)17-4-5-21(27-14-17)32-19-6-10-28(2)11-7-19/h4-5,12,14-15,19,22,31H,3,6-11H2,1-2H3.

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

5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 464.60 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-hydroxy-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 130318999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).