methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate

C28H34N2O3 — CID 70900496

IUPACmethyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(c3cccc(C)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C28H34N2O3/c1-19-7-6-8-22(17-19)24-25(31)30(18-20-9-11-21(12-10-20)26(32)33-5)28(29-24)15-13-23(14-16-28)27(2,3)4/h6-12,17,23H,13-16,18H2,1-5H3
InChIKeyBYKZYSQVFGBIOW-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.55
Rot. Bonds4

About methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate

methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate (PubChem CID 70900496) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
PubChem CID70900496
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Namemethyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(c3cccc(C)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C28H34N2O3/c1-19-7-6-8-22(17-19)24-25(31)30(18-20-9-11-21(12-10-20)26(32)33-5)28(29-24)15-13-23(14-16-28)27(2,3)4/h6-12,17,23H,13-16,18H2,1-5H3
InChIKeyBYKZYSQVFGBIOW-UHFFFAOYSA-N
XLogP5.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate (CID 70900496) is methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(c3cccc(C)c3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate?
The InChIKey is BYKZYSQVFGBIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-19-7-6-8-22(17-19)24-25(31)30(18-20-9-11-21(12-10-20)26(32)33-5)28(29-24)15-13-23(14-16-28)27(2,3)4/h6-12,17,23H,13-16,18H2,1-5H3.
What are the key properties of methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate?
methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate has a molecular weight of 446.59 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate is sourced from PubChem (CID 70900496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).