acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C18H27N5O6 — CID 171322572

About acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 171322572) has the molecular formula C18H27N5O6 and a molecular weight of 409.44 g/mol. Its IUPAC name is acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 171322572
• Molecular Formula: C18H27N5O6
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.20
• IUPAC Name: acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CC(=O)O.CC(C)CN1C(=O)N(C)C(=O)C12CCN(C(=O)c1c[nH]c(=O)[nH]1)CC2
• InChI: InChI=1S/C16H23N5O4.C2H4O2/c1-10(2)9-21-15(25)19(3)13(23)16(21)4-6-20(7-5-16)12(22)11-8-17-14(24)18-11;1-2(3)4/h8,10H,4-7,9H2,1-3H3,(H2,17,18,24);1H3,(H,3,4)
• InChIKey: QJESQJAHWJCITB-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 146.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 171322572) is acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(=O)O.CC(C)CN1C(=O)N(C)C(=O)C12CCN(C(=O)c1c[nH]c(=O)[nH]1)CC2.

What is the InChIKey of acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is QJESQJAHWJCITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4.C2H4O2/c1-10(2)9-21-15(25)19(3)13(23)16(21)4-6-20(7-5-16)12(22)11-8-17-14(24)18-11;1-2(3)4/h8,10H,4-7,9H2,1-3H3,(H2,17,18,24);1H3,(H,3,4).

What are the key properties of acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 409.44 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-methyl-1-(2-methylpropyl)-8-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 171322572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).