3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

C23H24N6O2S — CID 130229852

About 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (PubChem CID 130229852) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• PubChem CID: 130229852
• Molecular Formula: C23H24N6O2S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.17
• IUPAC Name: 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• SMILES: Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cnc1C#N
• InChI: InChI=1S/C23H24N6O2S/c1-15-11-17(14-26-19(15)12-24)28-21(30)23(7-2-8-23)29(22(28)32)16-3-4-20(27-13-16)31-18-5-9-25-10-6-18/h3-4,11,13-14,18,25H,2,5-10H2,1H3
• InChIKey: PMIXDFGOWWPZCA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	2.85
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 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (CID 130229852) is 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

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

The canonical SMILES for 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cnc1C#N.

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

The InChIKey is PMIXDFGOWWPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-15-11-17(14-26-19(15)12-24)28-21(30)23(7-2-8-23)29(22(28)32)16-3-4-20(27-13-16)31-18-5-9-25-10-6-18/h3-4,11,13-14,18,25H,2,5-10H2,1H3.

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

3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile has a molecular weight of 448.55 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 130229852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).