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3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide

C22H23ClN4O4 — CID 53029712

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c1
InChIInChI=1S/C22H23ClN4O4/c1-30-16-6-7-18(31-2)17(13-16)24-21(29)27-10-8-22(9-11-27)25-19(20(28)26-22)14-4-3-5-15(23)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyLSGRBKDMDAHOFQ-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.30
Rot. Bonds4

About 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide

3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 53029712) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID53029712
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c1
InChIInChI=1S/C22H23ClN4O4/c1-30-16-6-7-18(31-2)17(13-16)24-21(29)27-10-8-22(9-11-27)25-19(20(28)26-22)14-4-3-5-15(23)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyLSGRBKDMDAHOFQ-UHFFFAOYSA-N
XLogP3.30
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide (CID 53029712) is 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide is COc1ccc(OC)c(NC(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is LSGRBKDMDAHOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-30-16-6-7-18(31-2)17(13-16)24-21(29)27-10-8-22(9-11-27)25-19(20(28)26-22)14-4-3-5-15(23)12-14/h3-7,12-13H,8-11H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide?
3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 53029712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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