1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine

C25H36N4O3 — CID 177106568

About 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine

1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine (PubChem CID 177106568) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine.

Molecular Properties

• Compound Name: 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine
• PubChem CID: 177106568
• Molecular Formula: C25H36N4O3
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.28
• IUPAC Name: 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine
• SMILES: [C-]#[N+]c1cnc(C#CCOC(C)(C)C)cc1N1CCN(OC2CC(OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C25H36N4O3/c1-24(2,3)30-14-8-9-19-15-23(22(26-7)18-27-19)28-10-12-29(13-11-28)32-21-16-20(17-21)31-25(4,5)6/h15,18,20-21H,10-14,16-17H2,1-6H3
• InChIKey: OYLKPFRWNLLALG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 51.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine?

The IUPAC name of 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine (CID 177106568) is 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine.

What is the SMILES notation for 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine?

The canonical SMILES for 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine is [C-]#[N+]c1cnc(C#CCOC(C)(C)C)cc1N1CCN(OC2CC(OC(C)(C)C)C2)CC1.

What is the InChIKey of 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine?

The InChIKey is OYLKPFRWNLLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-24(2,3)30-14-8-9-19-15-23(22(26-7)18-27-19)28-10-12-29(13-11-28)32-21-16-20(17-21)31-25(4,5)6/h15,18,20-21H,10-14,16-17H2,1-6H3.

What are the key properties of 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine?

1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine has a molecular weight of 440.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-isocyano-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-pyridinyl]-4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperazine is sourced from PubChem (CID 177106568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).