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

C24H27N3O4 — CID 20911539

IUPAC8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1OC
InChIInChI=1S/C24H27N3O4/c1-16-4-7-18(8-5-16)22-23(29)26-24(25-22)10-12-27(13-11-24)21(28)15-17-6-9-19(30-2)20(14-17)31-3/h4-9,14H,10-13,15H2,1-3H3,(H,26,29)
InChIKeyVYQDNGUGXFRTKK-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.49
Rot. Bonds5

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

8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20911539) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20911539
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1OC
InChIInChI=1S/C24H27N3O4/c1-16-4-7-18(8-5-16)22-23(29)26-24(25-22)10-12-27(13-11-24)21(28)15-17-6-9-19(30-2)20(14-17)31-3/h4-9,14H,10-13,15H2,1-3H3,(H,26,29)
InChIKeyVYQDNGUGXFRTKK-UHFFFAOYSA-N
XLogP2.49
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20911539) is 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is COc1ccc(CC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1OC.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is VYQDNGUGXFRTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-4-7-18(8-5-16)22-23(29)26-24(25-22)10-12-27(13-11-24)21(28)15-17-6-9-19(30-2)20(14-17)31-3/h4-9,14H,10-13,15H2,1-3H3,(H,26,29).
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 421.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20911539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).