tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate

C30H30N4O3 — CID 174037470

About tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate

tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate (PubChem CID 174037470) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate
• PubChem CID: 174037470
• Molecular Formula: C30H30N4O3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.23
• IUPAC Name: tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate
• SMILES: C/N=C/C(=C(N)c1ccc(OCc2cc(C(=O)OC(C)(C)C)c3ccccc3n2)cc1)c1ccncc1
• InChI: InChI=1S/C30H30N4O3/c1-30(2,3)37-29(35)25-17-22(34-27-8-6-5-7-24(25)27)19-36-23-11-9-21(10-12-23)28(31)26(18-32-4)20-13-15-33-16-14-20/h5-18H,19,31H2,1-4H3/b28-26?,32-18+
• InChIKey: RWKKERJJKYWKKO-WLNQSQOBSA-N
• XLogP: 5.69
• TPSA: 99.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate?

The IUPAC name of tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate (CID 174037470) is tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate is C/N=C/C(=C(N)c1ccc(OCc2cc(C(=O)OC(C)(C)C)c3ccccc3n2)cc1)c1ccncc1.

What is the InChIKey of tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate?

The InChIKey is RWKKERJJKYWKKO-WLNQSQOBSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-30(2,3)37-29(35)25-17-22(34-27-8-6-5-7-24(25)27)19-36-23-11-9-21(10-12-23)28(31)26(18-32-4)20-13-15-33-16-14-20/h5-18H,19,31H2,1-4H3/b28-26?,32-18+.

What are the key properties of tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate?

tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-(1-amino-3-methylimino-2-pyridin-4-ylprop-1-enyl)phenoxy]methyl]quinoline-4-carboxylate is sourced from PubChem (CID 174037470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).