2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate

C31H37N5O5 — CID 177047679

About 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate

2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate (PubChem CID 177047679) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 177047679
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate
• SMILES: N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)NCCOCCOCCOC(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C31H37N5O5/c32-21-27(19-24-4-5-26-20-29(8-6-25(26)18-24)36-11-2-1-3-12-36)31(38)34-10-13-39-14-15-40-16-17-41-30(37)9-7-28-22-33-23-35-28/h4-6,8,18-20,22-23H,1-3,7,9-17H2,(H,33,35)(H,34,38)/b27-19+
• InChIKey: LORKPAHQBYJWCD-ZXVVBBHZSA-N
• XLogP: 3.79
• TPSA: 129.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate?

The IUPAC name of 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate (CID 177047679) is 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate is N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)NCCOCCOCCOC(=O)CCc1cnc[nH]1.

What is the InChIKey of 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate?

The InChIKey is LORKPAHQBYJWCD-ZXVVBBHZSA-N. The full InChI is InChI=1S/C31H37N5O5/c32-21-27(19-24-4-5-26-20-29(8-6-25(26)18-24)36-11-2-1-3-12-36)31(38)34-10-13-39-14-15-40-16-17-41-30(37)9-7-28-22-33-23-35-28/h4-6,8,18-20,22-23H,1-3,7,9-17H2,(H,33,35)(H,34,38)/b27-19+.

What are the key properties of 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate?

2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate has a molecular weight of 559.67 g/mol, XLogP of 3.79, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl 3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 177047679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).