1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

C22H29NO4 — CID 158136448

IUPAC1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCOC1=C(c2c(C)cc(C)c(C)c2C)C(=O)NC12CCC1(CC2)OCCO1
InChIInChI=1S/C22H29NO4/c1-13-12-14(2)17(16(4)15(13)3)18-19(25-5)21(23-20(18)24)6-8-22(9-7-21)26-10-11-27-22/h12H,6-11H2,1-5H3,(H,23,24)
InChIKeyFTKFIZSLHQCVMQ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.46
Rot. Bonds2

About 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one

1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (PubChem CID 158136448) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.

Molecular Properties

Compound Name1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
PubChem CID158136448
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
SMILESCOC1=C(c2c(C)cc(C)c(C)c2C)C(=O)NC12CCC1(CC2)OCCO1
InChIInChI=1S/C22H29NO4/c1-13-12-14(2)17(16(4)15(13)3)18-19(25-5)21(23-20(18)24)6-8-22(9-7-21)26-10-11-27-22/h12H,6-11H2,1-5H3,(H,23,24)
InChIKeyFTKFIZSLHQCVMQ-UHFFFAOYSA-N
XLogP3.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;1-hydroxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one;1-methyl-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one;hydroxide
CID 159897741
2-(2,6-dimethylphenyl)-1-hydroxy-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one
CID 58220946
4-hydroxy-8-methoxy-3-(2,3,4,6-tetramethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 54712648
8-ethoxy-4-hydroxy-3-(2,3,4,6-tetramethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 59562770
[3-(4-iodo-2,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
CID 59141968
ethyl [3-(4-methoxy-2,6-dimethylphenyl)-8-methyl-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 59930864
3-(2-ethyl-6-methoxy-4-methylphenyl)-4,8-dimethoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 143193302
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
[3-(2-chloro-6-methoxy-4-methylphenyl)-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
CID 59030259
8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
CID 157421991
[3-(2,6-dimethyl-4-propan-2-ylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 143985864
4-hydroxy-8-methoxy-3-(2,4,6-trimethyl-3-phenylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 54692186

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The IUPAC name of 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one (CID 158136448) is 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one.
What is the SMILES notation for 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The canonical SMILES for 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is COC1=C(c2c(C)cc(C)c(C)c2C)C(=O)NC12CCC1(CC2)OCCO1.
What is the InChIKey of 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
The InChIKey is FTKFIZSLHQCVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-13-12-14(2)17(16(4)15(13)3)18-19(25-5)21(23-20(18)24)6-8-22(9-7-21)26-10-11-27-22/h12H,6-11H2,1-5H3,(H,23,24).
What are the key properties of 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one?
1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one has a molecular weight of 371.48 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(2,3,4,6-tetramethylphenyl)-9,12-dioxa-4-azadispiro[4.2.48.25]tetradec-1-en-3-one is sourced from PubChem (CID 158136448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).