ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate

C29H33FN6O3 — CID 143894793

About ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 143894793) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 143894793
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• IUPAC Name: ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate
• SMILES: [H]/N=C(\C=C/c1ncc(-c2cccc(N3CCC(C(=O)OCC)CC3)n2)[nH]1)N1CCOCC1c1cccc(F)c1
• InChI: InChI=1S/C29H33FN6O3/c1-2-39-29(37)20-11-13-35(14-12-20)28-8-4-7-23(34-28)24-18-32-27(33-24)10-9-26(31)36-15-16-38-19-25(36)21-5-3-6-22(30)17-21/h3-10,17-18,20,25,31H,2,11-16,19H2,1H3,(H,32,33)/b10-9-,31-26+
• InChIKey: ILHXAFVIMNBNKG-MGIMFBMASA-N
• XLogP: 4.45
• TPSA: 107.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 143894793) is ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate is [H]/N=C(\C=C/c1ncc(-c2cccc(N3CCC(C(=O)OCC)CC3)n2)[nH]1)N1CCOCC1c1cccc(F)c1.

What is the InChIKey of ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is ILHXAFVIMNBNKG-MGIMFBMASA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-2-39-29(37)20-11-13-35(14-12-20)28-8-4-7-23(34-28)24-18-32-27(33-24)10-9-26(31)36-15-16-38-19-25(36)21-5-3-6-22(30)17-21/h3-10,17-18,20,25,31H,2,11-16,19H2,1H3,(H,32,33)/b10-9-,31-26+.

What are the key properties of ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate?

ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-[2-[(Z)-3-[3-(3-fluorophenyl)morpholin-4-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 143894793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).