4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C19H21N3O7 — CID 7239618

About 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 7239618) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
• PubChem CID: 7239618
• Molecular Formula: C19H21N3O7
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.14
• IUPAC Name: 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1
• InChI: InChI=1S/C19H21N3O7/c1-28-15(24)12-5-7-13(8-6-12)16(25)29-11-14(23)21-22-17(26)19(20-18(22)27)9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,20,27)(H,21,23)
• InChIKey: VDFAVKYYIUZYNO-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
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 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 7239618) is 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1.

What is the InChIKey of 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?

The InChIKey is VDFAVKYYIUZYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-28-15(24)12-5-7-13(8-6-12)16(25)29-11-14(23)21-22-17(26)19(20-18(22)27)9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,20,27)(H,21,23).

What are the key properties of 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?

4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 403.39 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 7239618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).