(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide

C26H40N4O6 — CID 166868697

About (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide

(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide (PubChem CID 166868697) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide
• PubChem CID: 166868697
• Molecular Formula: C26H40N4O6
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.29
• IUPAC Name: (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide
• SMILES: C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CNC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1)OCCCCCO
• InChI: InChI=1S/C26H40N4O6/c1-19(32)24(33)25(34)23(36-15-5-3-4-14-31)18-28-26(35)21(17-27)16-20-6-8-22(9-7-20)30-12-10-29(2)11-13-30/h6-9,16,19,23-25,31-34H,3-5,10-15,18H2,1-2H3,(H,28,35)/b21-16+/t19-,23+,24+,25+/m0/s1
• InChIKey: IUHMOKCGTHXGPQ-BVJFYQENSA-N
• XLogP: 0.11
• TPSA: 149.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide (CID 166868697) is (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide is C[C@H](O)[C@@H](O)[C@H](O)[C@@H](CNC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1)OCCCCCO.

What is the InChIKey of (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide?

The InChIKey is IUHMOKCGTHXGPQ-BVJFYQENSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-19(32)24(33)25(34)23(36-15-5-3-4-14-31)18-28-26(35)21(17-27)16-20-6-8-22(9-7-20)30-12-10-29(2)11-13-30/h6-9,16,19,23-25,31-34H,3-5,10-15,18H2,1-2H3,(H,28,35)/b21-16+/t19-,23+,24+,25+/m0/s1.

What are the key properties of (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide?

(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide has a molecular weight of 504.63 g/mol, XLogP of 0.11, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(5-hydroxypentoxy)hexyl]prop-2-enamide is sourced from PubChem (CID 166868697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).