5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione

C19H28N6O4 — CID 134702858

About 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 134702858) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
• PubChem CID: 134702858
• Molecular Formula: C19H28N6O4
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.22
• IUPAC Name: 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
• SMILES: Cn1nccc1CCC(=O)N1CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1
• InChI: InChI=1S/C19H28N6O4/c1-19(2)17(28)25(18(29)21-19)13-16(27)24-10-4-9-23(11-12-24)15(26)6-5-14-7-8-20-22(14)3/h7-8H,4-6,9-13H2,1-3H3,(H,21,29)
• InChIKey: DVLNFFCZUVXESD-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	-0.26
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 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The IUPAC name of 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 134702858) is 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The canonical SMILES for 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione is Cn1nccc1CCC(=O)N1CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1.

What is the InChIKey of 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?

The InChIKey is DVLNFFCZUVXESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4/c1-19(2)17(28)25(18(29)21-19)13-16(27)24-10-4-9-23(11-12-24)15(26)6-5-14-7-8-20-22(14)3/h7-8H,4-6,9-13H2,1-3H3,(H,21,29).

What are the key properties of 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione?

5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 404.47 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-3-[2-[4-[3-(2-methylpyrazol-3-yl)propanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 134702858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).