3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H24N6O3 — CID 38773084

IUPAC3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCn1c(=O)c2ccccc2n2c(CN3C(=O)N(C)C4(CCCCC4)C3=O)nnc12
InChIInChI=1S/C21H24N6O3/c1-3-25-17(28)14-9-5-6-10-15(14)27-16(22-23-19(25)27)13-26-18(29)21(24(2)20(26)30)11-7-4-8-12-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
InChIKeySWEMYXTUUSWORS-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.16
Rot. Bonds3

About 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 38773084) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID38773084
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCn1c(=O)c2ccccc2n2c(CN3C(=O)N(C)C4(CCCCC4)C3=O)nnc12
InChIInChI=1S/C21H24N6O3/c1-3-25-17(28)14-9-5-6-10-15(14)27-16(22-23-19(25)27)13-26-18(29)21(24(2)20(26)30)11-7-4-8-12-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3
InChIKeySWEMYXTUUSWORS-UHFFFAOYSA-N
XLogP2.16
TPSA92.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 38773084) is 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CCn1c(=O)c2ccccc2n2c(CN3C(=O)N(C)C4(CCCCC4)C3=O)nnc12.
What is the InChIKey of 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is SWEMYXTUUSWORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-3-25-17(28)14-9-5-6-10-15(14)27-16(22-23-19(25)27)13-26-18(29)21(24(2)20(26)30)11-7-4-8-12-21/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 408.46 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 38773084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).