(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide

C₂₅H₃₁N₃O₅ — CID 122682661

About (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide

(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide (PubChem CID 122682661) has the molecular formula C₂₅H₃₁N₃O₅ and a molecular weight of 453.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
• PubChem CID: 122682661
• Molecular Formula: C₂₅H₃₁N₃O₅
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
• SMILES: CC[C@H]1OC(O)[C@H](NC(=O)/C(C#N)=C/c2ccc3cc(N(CC)CC)ccc3c2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C25H31N3O5/c1-4-20-22(29)23(30)21(25(32)33-20)27-24(31)18(14-26)12-15-7-8-17-13-19(28(5-2)6-3)10-9-16(17)11-15/h7-13,20-23,25,29-30,32H,4-6H2,1-3H3,(H,27,31)/b18-12+/t20-,21-,22-,23-,25?/m1/s1
• InChIKey: AUSIQBGXYQBWRR-XDLMKMENSA-N
• XLogP: 1.93
• TPSA: 126.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide (CID 122682661) is (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide is CC[C@H]1OC(O)[C@H](NC(=O)/C(C#N)=C/c2ccc3cc(N(CC)CC)ccc3c2)[C@@H](O)[C@@H]1O.

What is the InChIKey of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide?

The InChIKey is AUSIQBGXYQBWRR-XDLMKMENSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-20-22(29)23(30)21(25(32)33-20)27-24(31)18(14-26)12-15-7-8-17-13-19(28(5-2)6-3)10-9-16(17)11-15/h7-13,20-23,25,29-30,32H,4-6H2,1-3H3,(H,27,31)/b18-12+/t20-,21-,22-,23-,25?/m1/s1.

What are the key properties of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide?

(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide has a molecular weight of 453.54 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide is sourced from PubChem (CID 122682661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122682661 — identifiers, structure, computed properties (public domain)

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