benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate

C32H38N3O7P — CID 166038764

About benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate

benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate (PubChem CID 166038764) has the molecular formula C32H38N3O7P and a molecular weight of 607.64 g/mol. Its IUPAC name is benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate
• PubChem CID: 166038764
• Molecular Formula: C32H38N3O7P
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.24
• IUPAC Name: benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate
• SMILES: N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)NCCOCCOCCOP(=O)(O)OCc1ccccc1
• InChI: InChI=1S/C32H38N3O7P/c33-24-30(22-27-9-10-29-23-31(12-11-28(29)21-27)35-14-5-2-6-15-35)32(36)34-13-16-39-17-18-40-19-20-41-43(37,38)42-25-26-7-3-1-4-8-26/h1,3-4,7-12,21-23H,2,5-6,13-20,25H2,(H,34,36)(H,37,38)/b30-22+
• InChIKey: PEHDRHKLQIMUIK-JBASAIQMSA-N
• XLogP: 5.22
• TPSA: 130.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	5.22
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate?

The IUPAC name of benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate (CID 166038764) is benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate.

What is the SMILES notation for benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate?

The canonical SMILES for benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate is N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)C(=O)NCCOCCOCCOP(=O)(O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate?

The InChIKey is PEHDRHKLQIMUIK-JBASAIQMSA-N. The full InChI is InChI=1S/C32H38N3O7P/c33-24-30(22-27-9-10-29-23-31(12-11-28(29)21-27)35-14-5-2-6-15-35)32(36)34-13-16-39-17-18-40-19-20-41-43(37,38)42-25-26-7-3-1-4-8-26/h1,3-4,7-12,21-23H,2,5-6,13-20,25H2,(H,34,36)(H,37,38)/b30-22+.

What are the key properties of benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate?

benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate has a molecular weight of 607.64 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]ethyl hydrogen phosphate is sourced from PubChem (CID 166038764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).