(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

C25H31N3O5 — CID 42433647

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42433647) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 42433647
• Molecular Formula: C25H31N3O5
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.23
• IUPAC Name: (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CCc1ccc(CN2CCC([C@]3(CC)NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)o1
• InChI: InChI=1S/C25H31N3O5/c1-3-19-6-7-20(33-19)15-27-11-9-18(10-12-27)25(4-2)23(29)28(24(30)26-25)14-17-5-8-21-22(13-17)32-16-31-21/h5-8,13,18H,3-4,9-12,14-16H2,1-2H3,(H,26,30)/t25-/m0/s1
• InChIKey: YYHMHFPOKTUQRT-VWLOTQADSA-N
• XLogP: 3.68
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42433647) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is CCc1ccc(CN2CCC([C@]3(CC)NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)o1.

What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is YYHMHFPOKTUQRT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-3-19-6-7-20(33-19)15-27-11-9-18(10-12-27)25(4-2)23(29)28(24(30)26-25)14-17-5-8-21-22(13-17)32-16-31-21/h5-8,13,18H,3-4,9-12,14-16H2,1-2H3,(H,26,30)/t25-/m0/s1.

What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 453.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42433647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).