(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one

C25H27N3O5 — CID 28748115

About (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one

(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 28748115) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
• PubChem CID: 28748115
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
• SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1
• InChI: InChI=1S/C25H27N3O5/c1-4-27(5-2)13-14-28-21(16-9-11-26-12-10-16)20(23(30)25(28)31)22(29)19-15-17-7-6-8-18(32-3)24(17)33-19/h6-12,15,21,30H,4-5,13-14H2,1-3H3/t21-/m0/s1
• InChIKey: BPAFNMIAJWVRNE-NRFANRHFSA-N
• XLogP: 3.76
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one?

The IUPAC name of (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one (CID 28748115) is (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one.

What is the SMILES notation for (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one?

The canonical SMILES for (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1.

What is the InChIKey of (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one?

The InChIKey is BPAFNMIAJWVRNE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-4-27(5-2)13-14-28-21(16-9-11-26-12-10-16)20(23(30)25(28)31)22(29)19-15-17-7-6-8-18(32-3)24(17)33-19/h6-12,15,21,30H,4-5,13-14H2,1-3H3/t21-/m0/s1.

What are the key properties of (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one?

(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 449.51 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 28748115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).