[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate

C25H33NO5 — CID 59538258

IUPAC[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C25H33NO5/c1-6-13-30-24(28)31-22-21(20-17(7-2)14-16(4)15-18(20)8-3)23(27)26-25(22)11-9-19(29-5)10-12-25/h6,14-15,19H,1,7-13H2,2-5H3,(H,26,27)
InChIKeyLTCHZSATKFZHJE-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.63
Rot. Bonds7

About [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate

[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate (PubChem CID 59538258) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate
PubChem CID59538258
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)NC12CCC(OC)CC2
InChIInChI=1S/C25H33NO5/c1-6-13-30-24(28)31-22-21(20-17(7-2)14-16(4)15-18(20)8-3)23(27)26-25(22)11-9-19(29-5)10-12-25/h6,14-15,19H,1,7-13H2,2-5H3,(H,26,27)
InChIKeyLTCHZSATKFZHJE-UHFFFAOYSA-N
XLogP4.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro(4.5)dec-3-en-4-yl ethyl carbonate
CID 9969573
3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro(4.5)dec-3-en-2-one
CID 54708610
Spirodetramat-desmethyl-enol
CID 71262200
Spirotetramat Enol-dimer 1
CID 139594160
Cis-3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro(4.5)dec-3-en-4-yl beta-D-glucopyranoside
CID 86278336
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 57413634
[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] (E)-but-2-enoate
CID 76311486
Methyl cis-1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexanecarboxylate
CID 12115358
Ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 20761454
Ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 44541969
[3-[5-(4-Fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
CID 58283724
Ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58283731

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate?
The IUPAC name of [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate (CID 59538258) is [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate.
What is the SMILES notation for [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate?
The canonical SMILES for [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate is C=CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)NC12CCC(OC)CC2.
What is the InChIKey of [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate?
The InChIKey is LTCHZSATKFZHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-6-13-30-24(28)31-22-21(20-17(7-2)14-16(4)15-18(20)8-3)23(27)26-25(22)11-9-19(29-5)10-12-25/h6,14-15,19H,1,7-13H2,2-5H3,(H,26,27).
What are the key properties of [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate?
[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate has a molecular weight of 427.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] prop-2-enyl carbonate is sourced from PubChem (CID 59538258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).