(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide

C31H40N6O6 — CID 122682571

About (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide

(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide (PubChem CID 122682571) has the molecular formula C31H40N6O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide
• PubChem CID: 122682571
• Molecular Formula: C31H40N6O6
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.30
• IUPAC Name: (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide
• SMILES: CCN(CC)c1ccc2cc(/C=C(\C#N)C(=O)NCCOCc3cn(C[C@H]4O[C@H](OC)[C@H](O)[C@@H](C)[C@@H]4O)nn3)ccc2c1
• InChI: InChI=1S/C31H40N6O6/c1-5-36(6-2)26-10-9-22-13-21(7-8-23(22)15-26)14-24(16-32)30(40)33-11-12-42-19-25-17-37(35-34-25)18-27-28(38)20(3)29(39)31(41-4)43-27/h7-10,13-15,17,20,27-29,31,38-39H,5-6,11-12,18-19H2,1-4H3,(H,33,40)/b24-14+/t20-,27+,28-,29+,31-/m0/s1
• InChIKey: VNEQUVBIQHZZIV-MNVJFMMTSA-N
• XLogP: 2.25
• TPSA: 154.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide (CID 122682571) is (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide is CCN(CC)c1ccc2cc(/C=C(\C#N)C(=O)NCCOCc3cn(C[C@H]4O[C@H](OC)[C@H](O)[C@@H](C)[C@@H]4O)nn3)ccc2c1.

What is the InChIKey of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide?

The InChIKey is VNEQUVBIQHZZIV-MNVJFMMTSA-N. The full InChI is InChI=1S/C31H40N6O6/c1-5-36(6-2)26-10-9-22-13-21(7-8-23(22)15-26)14-24(16-32)30(40)33-11-12-42-19-25-17-37(35-34-25)18-27-28(38)20(3)29(39)31(41-4)43-27/h7-10,13-15,17,20,27-29,31,38-39H,5-6,11-12,18-19H2,1-4H3,(H,33,40)/b24-14+/t20-,27+,28-,29+,31-/m0/s1.

What are the key properties of (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide?

(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide has a molecular weight of 592.70 g/mol, XLogP of 2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-[[1-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-6-methoxy-4-methyloxan-2-yl]methyl]triazol-4-yl]methoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 122682571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).