(2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one

C28H32N3O5+ — CID 6959633

About (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one

(2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one (PubChem CID 6959633) has the molecular formula C28H32N3O5+ and a molecular weight of 490.58 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
• PubChem CID: 6959633
• Molecular Formula: C28H32N3O5+
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.23
• IUPAC Name: (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
• SMILES: CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1
• InChI: InChI=1S/C28H31N3O5/c1-29(2)21-10-8-19(9-11-21)25-24(26(32)23-18-20-6-3-4-7-22(20)36-23)27(33)28(34)31(25)13-5-12-30-14-16-35-17-15-30/h3-4,6-11,18,25,33H,5,12-17H2,1-2H3/p+1/t25-/m1/s1
• InChIKey: SAKDWMONCJEBDM-RUZDIDTESA-O
• XLogP: 2.38
• TPSA: 87.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one?

The IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one (CID 6959633) is (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one.

What is the SMILES notation for (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one?

The canonical SMILES for (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one is CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1.

What is the InChIKey of (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one?

The InChIKey is SAKDWMONCJEBDM-RUZDIDTESA-O. The full InChI is InChI=1S/C28H31N3O5/c1-29(2)21-10-8-19(9-11-21)25-24(26(32)23-18-20-6-3-4-7-22(20)36-23)27(33)28(34)31(25)13-5-12-30-14-16-35-17-15-30/h3-4,6-11,18,25,33H,5,12-17H2,1-2H3/p+1/t25-/m1/s1.

What are the key properties of (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one?

(2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 490.58 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6959633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).