ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate

C26H29N3O5 — CID 53490408

IUPACethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)C(c2ccc(OC)cc2)=NC12CCCCC2
InChIInChI=1S/C26H29N3O5/c1-3-34-25(32)20-9-5-6-10-21(20)27-22(30)17-29-24(31)23(18-11-13-19(33-2)14-12-18)28-26(29)15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3,(H,27,30)
InChIKeyPHSJNGGZAJJPBW-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.80
Rot. Bonds7

About ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate

ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate (PubChem CID 53490408) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate
PubChem CID53490408
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nameethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)C(c2ccc(OC)cc2)=NC12CCCCC2
InChIInChI=1S/C26H29N3O5/c1-3-34-25(32)20-9-5-6-10-21(20)27-22(30)17-29-24(31)23(18-11-13-19(33-2)14-12-18)28-26(29)15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3,(H,27,30)
InChIKeyPHSJNGGZAJJPBW-UHFFFAOYSA-N
XLogP3.80
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.4]non-1-en-4-yl)acetamide
CID 91891060
2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53490445
N-(2,3-dimethylphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)acetamide
CID 53366880
2-[2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-(2-methoxyphenyl)acetamide
CID 24743552
N-(3,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]acetamide;2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)-N-phenylacetamide
CID 161365092
2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]-N-(2-methylphenyl)acetamide;2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)-N-phenylacetamide
CID 160593756
ethyl 2-[2-(4-methylphenyl)-3-oxo-1,4-diazaspiro[4.4]non-1-en-4-yl]acetate
CID 58103843
N-(3-chloro-4-methoxyphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetamide
CID 2141006
N-(2-fluoro-5-methylphenyl)-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 24743623
N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]acetamide
CID 7184194
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108976392

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate (CID 53490408) is ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1C(=O)C(c2ccc(OC)cc2)=NC12CCCCC2.
What is the InChIKey of ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate?
The InChIKey is PHSJNGGZAJJPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-34-25(32)20-9-5-6-10-21(20)27-22(30)17-29-24(31)23(18-11-13-19(33-2)14-12-18)28-26(29)15-7-4-8-16-26/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3,(H,27,30).
What are the key properties of ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate has a molecular weight of 463.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53490408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).