3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride

C23H24Cl2N6O2S — CID 130229893

About 3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride

3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride (PubChem CID 130229893) has the molecular formula C23H24Cl2N6O2S and a molecular weight of 519.46 g/mol. Its IUPAC name is 3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride
• PubChem CID: 130229893
• Molecular Formula: C23H24Cl2N6O2S
• Molecular Weight: 519.46 g/mol
• Exact Mass: 518.11
• IUPAC Name: 3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride
• SMILES: CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C34CCC4)cn2)CC1.Cl
• InChI: InChI=1S/C23H23ClN6O2S.ClH/c1-28-9-5-17(6-10-28)32-20-4-3-15(13-27-20)30-22(33)29(21(31)23(30)7-2-8-23)16-11-18(24)19(12-25)26-14-16;/h3-4,11,13-14,17H,2,5-10H2,1H3;1H
• InChIKey: SIVNLGAHRMRMEA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
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-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride?

The IUPAC name of 3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride (CID 130229893) is 3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride.

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

The canonical SMILES for 3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride is CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(Cl)c4)C(=O)C34CCC4)cn2)CC1.Cl.

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

The InChIKey is SIVNLGAHRMRMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S.ClH/c1-28-9-5-17(6-10-28)32-20-4-3-15(13-27-20)30-22(33)29(21(31)23(30)7-2-8-23)16-11-18(24)19(12-25)26-14-16;/h3-4,11,13-14,17H,2,5-10H2,1H3;1H.

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

3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 519.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 130229893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).