3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C24H27N3O5 — CID 20911524

IUPAC3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc(OC)c1OC
InChIInChI=1S/C24H27N3O5/c1-15-5-7-16(8-6-15)20-22(28)26-24(25-20)9-11-27(12-10-24)23(29)17-13-18(30-2)21(32-4)19(14-17)31-3/h5-8,13-14H,9-12H2,1-4H3,(H,26,28)
InChIKeyLFOWUZLLXKWWRI-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.57
Rot. Bonds5

About 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20911524) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20911524
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc(OC)c1OC
InChIInChI=1S/C24H27N3O5/c1-15-5-7-16(8-6-15)20-22(28)26-24(25-20)9-11-27(12-10-24)23(29)17-13-18(30-2)21(32-4)19(14-17)31-3/h5-8,13-14H,9-12H2,1-4H3,(H,26,28)
InChIKeyLFOWUZLLXKWWRI-UHFFFAOYSA-N
XLogP2.57
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911554
3-(4-bromophenyl)-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577424
8-(4-fluorobenzoyl)-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911545
3-(3,4-dimethylphenyl)-8-(3-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911497
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
8-(3-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911512
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 46506807
3-(4-bromophenyl)-8-(3-fluorobenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22577431
3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029713
N-(5-chloro-2,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
CID 20911591
3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911475

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20911524) is 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is COc1cc(C(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc(OC)c1OC.
What is the InChIKey of 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is LFOWUZLLXKWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-15-5-7-16(8-6-15)20-22(28)26-24(25-20)9-11-27(12-10-24)23(29)17-13-18(30-2)21(32-4)19(14-17)31-3/h5-8,13-14H,9-12H2,1-4H3,(H,26,28).
What are the key properties of 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 437.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-8-(3,4,5-trimethoxybenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20911524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).