2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane

C30H39N7O2S — CID 176709883

About 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane

2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane (PubChem CID 176709883) has the molecular formula C30H39N7O2S and a molecular weight of 561.76 g/mol. Its IUPAC name is 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane.

Molecular Properties

• Compound Name: 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane
• PubChem CID: 176709883
• Molecular Formula: C30H39N7O2S
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane
• SMILES: C=C/N=C(\C=C)CSc1nc(N2CC3(CNC3)C2)c(C#N)c(-c2ccc(OCCOC)cn2)c1C#N.CC.CC
• InChI: InChI=1S/C26H27N7O2S.2C2H6/c1-4-18(30-5-2)13-36-25-21(11-28)23(22-7-6-19(12-31-22)35-9-8-34-3)20(10-27)24(32-25)33-16-26(17-33)14-29-15-26;2*1-2/h4-7,12,29H,1-2,8-9,13-17H2,3H3;2*1-2H3/b30-18+
• InChIKey: GAMZUQLIEJARBE-LKCKFFGYSA-N
• XLogP: 5.24
• TPSA: 119.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane?

The IUPAC name of 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane (CID 176709883) is 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane.

What is the SMILES notation for 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane?

The canonical SMILES for 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane is C=C/N=C(\C=C)CSc1nc(N2CC3(CNC3)C2)c(C#N)c(-c2ccc(OCCOC)cn2)c1C#N.CC.CC.

What is the InChIKey of 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane?

The InChIKey is GAMZUQLIEJARBE-LKCKFFGYSA-N. The full InChI is InChI=1S/C26H27N7O2S.2C2H6/c1-4-18(30-5-2)13-36-25-21(11-28)23(22-7-6-19(12-31-22)35-9-8-34-3)20(10-27)24(32-25)33-16-26(17-33)14-29-15-26;2*1-2/h4-7,12,29H,1-2,8-9,13-17H2,3H3;2*1-2H3/b30-18+;;.

What are the key properties of 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane?

2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane has a molecular weight of 561.76 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane is sourced from PubChem (CID 176709883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).