ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate

C22H30N2O5 — CID 58537954

IUPACethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)c(C)cc2C)C(=O)N(C)C12CCN(OC)CC2
InChIInChI=1S/C22H30N2O5/c1-7-28-21(26)29-19-18(17-13-15(3)14(2)12-16(17)4)20(25)23(5)22(19)8-10-24(27-6)11-9-22/h12-13H,7-11H2,1-6H3
InChIKeyGRNCTBOEDCIFHK-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.36
Rot. Bonds4

About ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate

ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 58537954) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID58537954
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nameethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)c(C)cc2C)C(=O)N(C)C12CCN(OC)CC2
InChIInChI=1S/C22H30N2O5/c1-7-28-21(26)29-19-18(17-13-15(3)14(2)12-16(17)4)20(25)23(5)22(19)8-10-24(27-6)11-9-22/h12-13H,7-11H2,1-6H3
InChIKeyGRNCTBOEDCIFHK-UHFFFAOYSA-N
XLogP3.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-Methoxycarbonyloxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate
CID 12027129
[1-(Cyanomethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate
CID 76319784
[1-Methoxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate
CID 76323411
[1-(Ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate
CID 76323412
Carbonic acid ethyl ester 8-methoxy-1-methyl-2-oxo-3-(2,4,6-trimethyl-phenyl)-1,8-diaza-spiro[4.5]dec-3-en-4-yl ester
CID 46216825
Spiropidion
CID 58537978
[1-(Dimethylcarbamoyloxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 3,3-dimethylbutanoate
CID 76323413
Ethyl [3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58436505
[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
CID 58436508
[3-[5-(4-Fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] acetate
CID 58436510
[3-[3-(4-Fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
CID 58436516
[3-(2-Chloro-6-fluoro-3-methylphenyl)-8-methoxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58537912

Frequently Asked Questions

What is the IUPAC name of ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of 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) is ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate is CCOC(=O)OC1=C(c2cc(C)c(C)cc2C)C(=O)N(C)C12CCN(OC)CC2.
What is the InChIKey of ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is GRNCTBOEDCIFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-7-28-21(26)29-19-18(17-13-15(3)14(2)12-16(17)4)20(25)23(5)22(19)8-10-24(27-6)11-9-22/h12-13H,7-11H2,1-6H3.
What are the key properties of ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate?
ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 402.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [8-methoxy-1-methyl-2-oxo-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 58537954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).