diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium

C26H32N3O4+ — CID 6997107

About diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium

diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium (PubChem CID 6997107) has the molecular formula C26H32N3O4+ and a molecular weight of 450.56 g/mol. Its IUPAC name is diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium.

Molecular Properties

• Compound Name: diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium
• PubChem CID: 6997107
• Molecular Formula: C26H32N3O4+
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.24
• IUPAC Name: diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium
• SMILES: CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccncc1
• InChI: InChI=1S/C26H31N3O4/c1-4-28(5-2)13-6-14-29-23(18-9-11-27-12-10-18)22(25(31)26(29)32)24(30)19-7-8-21-20(16-19)15-17(3)33-21/h7-12,16-17,23,30H,4-6,13-15H2,1-3H3/p+1/b24-22-/t17-,23-/m0/s1
• InChIKey: VCQOOMXHHAWUJK-QWGTWGDHSA-O
• XLogP: 2.14
• TPSA: 84.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium?

The IUPAC name of diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium (CID 6997107) is diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium.

What is the SMILES notation for diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium?

The canonical SMILES for diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium is CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccncc1.

What is the InChIKey of diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium?

The InChIKey is VCQOOMXHHAWUJK-QWGTWGDHSA-O. The full InChI is InChI=1S/C26H31N3O4/c1-4-28(5-2)13-6-14-29-23(18-9-11-27-12-10-18)22(25(31)26(29)32)24(30)19-7-8-21-20(16-19)15-17(3)33-21/h7-12,16-17,23,30H,4-6,13-15H2,1-3H3/p+1/b24-22-/t17-,23-/m0/s1.

What are the key properties of diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium?

diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium has a molecular weight of 450.56 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[3-[(4Z,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]propyl]azanium is sourced from PubChem (CID 6997107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).