(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide

C27H34N4O7 — CID 130375213

About (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide

(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide (PubChem CID 130375213) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
• PubChem CID: 130375213
• Molecular Formula: C27H34N4O7
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.24
• IUPAC Name: (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide
• SMILES: C/C(=C(/C#N)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc2cc(NCCN3CCOCC3)ccc2c1
• InChI: InChI=1S/C27H34N4O7/c1-16(21(14-28)26(35)30-23-25(34)24(33)22(15-32)38-27(23)36)17-2-3-19-13-20(5-4-18(19)12-17)29-6-7-31-8-10-37-11-9-31/h2-5,12-13,22-25,27,29,32-34,36H,6-11,15H2,1H3,(H,30,35)/b21-16+/t22-,23-,24-,25-,27?/m1/s1
• InChIKey: NQVDOEMRHJPRFO-ZCLNHYLOSA-N
• XLogP: -0.20
• TPSA: 167.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?

The IUPAC name of (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide (CID 130375213) is (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide is C/C(=C(/C#N)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc2cc(NCCN3CCOCC3)ccc2c1.

What is the InChIKey of (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?

The InChIKey is NQVDOEMRHJPRFO-ZCLNHYLOSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-16(21(14-28)26(35)30-23-25(34)24(33)22(15-32)38-27(23)36)17-2-3-19-13-20(5-4-18(19)12-17)29-6-7-31-8-10-37-11-9-31/h2-5,12-13,22-25,27,29,32-34,36H,6-11,15H2,1H3,(H,30,35)/b21-16+/t22-,23-,24-,25-,27?/m1/s1.

What are the key properties of (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide?

(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide has a molecular weight of 526.59 g/mol, XLogP of -0.20, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]but-2-enamide is sourced from PubChem (CID 130375213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).