(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C25H24N4O5 — CID 24531527

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)nnc12
InChIInChI=1S/C25H24N4O5/c1-28-22(30)17-6-2-3-7-18(17)29-21(26-27-24(28)29)15-34-23(31)25(10-4-5-11-25)16-8-9-19-20(14-16)33-13-12-32-19/h2-3,6-9,14H,4-5,10-13,15H2,1H3
InChIKeyNBFFUXDZEWCHDQ-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.91
Rot. Bonds4

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 24531527) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
PubChem CID24531527
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)nnc12
InChIInChI=1S/C25H24N4O5/c1-28-22(30)17-6-2-3-7-18(17)29-21(26-27-24(28)29)15-34-23(31)25(10-4-5-11-25)16-8-9-19-20(14-16)33-13-12-32-19/h2-3,6-9,14H,4-5,10-13,15H2,1H3
InChIKeyNBFFUXDZEWCHDQ-UHFFFAOYSA-N
XLogP2.91
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 24531527) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is Cn1c(=O)c2ccccc2n2c(COC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The InChIKey is NBFFUXDZEWCHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-28-22(30)17-6-2-3-7-18(17)29-21(26-27-24(28)29)15-34-23(31)25(10-4-5-11-25)16-8-9-19-20(14-16)33-13-12-32-19/h2-3,6-9,14H,4-5,10-13,15H2,1H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 24531527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).