1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea

C28H50N4O4Si — CID 171536574

About 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea

1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea (PubChem CID 171536574) has the molecular formula C28H50N4O4Si and a molecular weight of 534.82 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea
• PubChem CID: 171536574
• Molecular Formula: C28H50N4O4Si
• Molecular Weight: 534.82 g/mol
• Exact Mass: 534.36
• IUPAC Name: 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea
• SMILES: CC(C)(C)NC(=O)NC1CCC2(CC1)CC(N1C(=O)N(COCC[Si](C)(C)C)C(=O)C13CCCCC3)C2
• InChI: InChI=1S/C28H50N4O4Si/c1-26(2,3)30-24(34)29-21-10-14-27(15-11-21)18-22(19-27)32-25(35)31(20-36-16-17-37(4,5)6)23(33)28(32)12-8-7-9-13-28/h21-22H,7-20H2,1-6H3,(H2,29,30,34)
• InChIKey: BSTPAJJGIIDOAB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.82
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea?

The IUPAC name of 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea (CID 171536574) is 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea.

What is the SMILES notation for 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea?

The canonical SMILES for 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea is CC(C)(C)NC(=O)NC1CCC2(CC1)CC(N1C(=O)N(COCC[Si](C)(C)C)C(=O)C13CCCCC3)C2.

What is the InChIKey of 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea?

The InChIKey is BSTPAJJGIIDOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4O4Si/c1-26(2,3)30-24(34)29-21-10-14-27(15-11-21)18-22(19-27)32-25(35)31(20-36-16-17-37(4,5)6)23(33)28(32)12-8-7-9-13-28/h21-22H,7-20H2,1-6H3,(H2,29,30,34).

What are the key properties of 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea?

1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea has a molecular weight of 534.82 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[2-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazaspiro[4.5]decan-1-yl]spiro[3.5]nonan-7-yl]urea is sourced from PubChem (CID 171536574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).