tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate

C25H33N5O2 — CID 123374472

About tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 123374472) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 123374472
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate
• SMILES: CC(/C=C(\C)c1cncc(C)n1)=Nc1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C25H33N5O2/c1-17(22-16-26-15-19(3)27-22)14-18(2)28-23-9-7-8-21(29-23)20-10-12-30(13-11-20)24(31)32-25(4,5)6/h7-9,14-16,20H,10-13H2,1-6H3/b17-14+,28-18?
• InChIKey: VEFDEODLIPJPRH-NMIRIMOQSA-N
• XLogP: 5.49
• TPSA: 80.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate (CID 123374472) is tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate is CC(/C=C(\C)c1cncc(C)n1)=Nc1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate?

The InChIKey is VEFDEODLIPJPRH-NMIRIMOQSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-17(22-16-26-15-19(3)27-22)14-18(2)28-23-9-7-8-21(29-23)20-10-12-30(13-11-20)24(31)32-25(4,5)6/h7-9,14-16,20H,10-13H2,1-6H3/b17-14+,28-18?.

What are the key properties of tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[(E)-4-(6-methylpyrazin-2-yl)pent-3-en-2-ylidene]amino]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 123374472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).