ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate

C23H32N2O7 — CID 123708774

IUPACethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate
SMILESCCOC(=O)COC1=C(c2cc(C)ccc2C)C(=O)N(OCOC)C12CCN(OC)CC2
InChIInChI=1S/C23H32N2O7/c1-6-30-19(26)14-31-21-20(18-13-16(2)7-8-17(18)3)22(27)25(32-15-28-4)23(21)9-11-24(29-5)12-10-23/h7-8,13H,6,9-12,14-15H2,1-5H3
InChIKeyQOVSHGDXAISORJ-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.37
Rot. Bonds9

About ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate

ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate (PubChem CID 123708774) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate
PubChem CID123708774
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Nameethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate
SMILESCCOC(=O)COC1=C(c2cc(C)ccc2C)C(=O)N(OCOC)C12CCN(OC)CC2
InChIInChI=1S/C23H32N2O7/c1-6-30-19(26)14-31-21-20(18-13-16(2)7-8-17(18)3)22(27)25(32-15-28-4)23(21)9-11-24(29-5)12-10-23/h7-8,13H,6,9-12,14-15H2,1-5H3
InChIKeyQOVSHGDXAISORJ-UHFFFAOYSA-N
XLogP2.37
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(2,4-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427961
[3-(3-chloro-2,6-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428093
[3-(5-bromo-2,4-dimethylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428126
3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428060
[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 163649339
[1-(cyclopropylmethoxy)-8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428058
ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58537954
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate
CID 58031266
[3-(3-chloro-2,6-dimethylphenyl)-1-(hydroxymethoxy)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 130238770
ethyl [8-methoxy-2-oxo-1-propan-2-yloxy-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58428159
[3-(2-chloro-6-fluoro-3-methylphenyl)-1,8-dimethoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427972
[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58031268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate (CID 123708774) is ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate is CCOC(=O)COC1=C(c2cc(C)ccc2C)C(=O)N(OCOC)C12CCN(OC)CC2.
What is the InChIKey of ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate?
The InChIKey is QOVSHGDXAISORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-6-30-19(26)14-31-21-20(18-13-16(2)7-8-17(18)3)22(27)25(32-15-28-4)23(21)9-11-24(29-5)12-10-23/h7-8,13H,6,9-12,14-15H2,1-5H3.
What are the key properties of ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate?
ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate has a molecular weight of 448.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate is sourced from PubChem (CID 123708774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).