[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C23H31N3O5 — CID 9071403

About [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 9071403) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 9071403
• Molecular Formula: C23H31N3O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.23
• IUPAC Name: [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• SMILES: CCc1ccc(CN(C)C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1
• InChI: InChI=1S/C23H31N3O5/c1-4-17-8-10-18(11-9-17)13-25(3)19(27)15-31-20(28)14-26-21(29)23(24-22(26)30)12-6-5-7-16(23)2/h8-11,16H,4-7,12-15H2,1-3H3,(H,24,30)/t16-,23+/m1/s1
• InChIKey: ROKPBHDZMNQYGL-MWTRTKDXSA-N
• XLogP: 2.25
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
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 [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 9071403) is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

What is the SMILES notation for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The canonical SMILES for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is CCc1ccc(CN(C)C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1.

What is the InChIKey of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The InChIKey is ROKPBHDZMNQYGL-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-17-8-10-18(11-9-17)13-25(3)19(27)15-31-20(28)14-26-21(29)23(24-22(26)30)12-6-5-7-16(23)2/h8-11,16H,4-7,12-15H2,1-3H3,(H,24,30)/t16-,23+/m1/s1.

What are the key properties of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 429.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 9071403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).