(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione

C26H33N3O6 — CID 26357922

About (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione

(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 26357922) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 26357922
• Molecular Formula: C26H33N3O6
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.24
• IUPAC Name: (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CC[C@@]1(C2CCN(Cc3ccc(COC)o3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O
• InChI: InChI=1S/C26H33N3O6/c1-3-26(18-10-12-28(13-11-18)14-19-8-9-20(34-19)16-32-2)24(30)29(25(31)27-26)15-21-17-33-22-6-4-5-7-23(22)35-21/h4-9,18,21H,3,10-17H2,1-2H3,(H,27,31)/t21-,26+/m1/s1
• InChIKey: QTRRLEXVBYMUOI-RLWLMLJZSA-N
• XLogP: 3.18
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 26357922) is (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione is CC[C@@]1(C2CCN(Cc3ccc(COC)o3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O.

What is the InChIKey of (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is QTRRLEXVBYMUOI-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-3-26(18-10-12-28(13-11-18)14-19-8-9-20(34-19)16-32-2)24(30)29(25(31)27-26)15-21-17-33-22-6-4-5-7-23(22)35-21/h4-9,18,21H,3,10-17H2,1-2H3,(H,27,31)/t21-,26+/m1/s1.

What are the key properties of (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione?

(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 483.57 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 26357922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).