(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide

C26H32N4O7 — CID 122683993

About (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide (PubChem CID 122683993) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
• PubChem CID: 122683993
• Molecular Formula: C26H32N4O7
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
• SMILES: N#C/C(=C\c1ccc2cc(NCCN3CCOCC3)ccc2c1)C(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H32N4O7/c27-14-19(25(34)29-15-21-22(31)23(32)24(33)26(35)37-21)12-16-1-2-18-13-20(4-3-17(18)11-16)28-5-6-30-7-9-36-10-8-30/h1-4,11-13,21-24,26,28,31-33,35H,5-10,15H2,(H,29,34)/b19-12+/t21-,22-,23+,24-,26?/m1/s1
• InChIKey: OGOHTFWZVKAVSW-WRTVRIIDSA-N
• XLogP: -0.59
• TPSA: 167.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	-0.59
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-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide (CID 122683993) is (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide is N#C/C(=C\c1ccc2cc(NCCN3CCOCC3)ccc2c1)C(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide?

The InChIKey is OGOHTFWZVKAVSW-WRTVRIIDSA-N. The full InChI is InChI=1S/C26H32N4O7/c27-14-19(25(34)29-15-21-22(31)23(32)24(33)26(35)37-21)12-16-1-2-18-13-20(4-3-17(18)11-16)28-5-6-30-7-9-36-10-8-30/h1-4,11-13,21-24,26,28,31-33,35H,5-10,15H2,(H,29,34)/b19-12+/t21-,22-,23+,24-,26?/m1/s1.

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

(E)-2-cyano-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide has a molecular weight of 512.56 g/mol, XLogP of -0.59, 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-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122683993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).