ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate

C21H28N2O4 — CID 142800816

IUPACethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C21H28N2O4/c1-6-27-20(25)18-17(16-14(3)11-13(2)12-15(16)4)19(24)22-21(18)7-9-23(26-5)10-8-21/h11-12H,6-10H2,1-5H3,(H,22,24)
InChIKeyPVPARATUGSTYGW-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.45
Rot. Bonds4

About ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate

ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate (PubChem CID 142800816) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate
PubChem CID142800816
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nameethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCN(OC)CC2
InChIInChI=1S/C21H28N2O4/c1-6-27-20(25)18-17(16-14(3)11-13(2)12-15(16)4)19(24)22-21(18)7-9-23(26-5)10-8-21/h11-12H,6-10H2,1-5H3,(H,22,24)
InChIKeyPVPARATUGSTYGW-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate?
The IUPAC name of ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate (CID 142800816) is ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate?
The canonical SMILES for ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate is CCOC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCN(OC)CC2.
What is the InChIKey of ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate?
The InChIKey is PVPARATUGSTYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-6-27-20(25)18-17(16-14(3)11-13(2)12-15(16)4)19(24)22-21(18)7-9-23(26-5)10-8-21/h11-12H,6-10H2,1-5H3,(H,22,24).
What are the key properties of ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate?
ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-ene-4-carboxylate is sourced from PubChem (CID 142800816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).