(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C21H19N5O5 — CID 55374739

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)C3CCCN3C(=O)c3ccco3)nnc12
InChIInChI=1S/C21H19N5O5/c1-24-18(27)13-6-2-3-7-14(13)26-17(22-23-21(24)26)12-31-20(29)15-8-4-10-25(15)19(28)16-9-5-11-30-16/h2-3,5-7,9,11,15H,4,8,10,12H2,1H3
InChIKeyUMPOVGVQMTVCNQ-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.52
Rot. Bonds4

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55374739) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55374739
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)C3CCCN3C(=O)c3ccco3)nnc12
InChIInChI=1S/C21H19N5O5/c1-24-18(27)13-6-2-3-7-14(13)26-17(22-23-21(24)26)12-31-20(29)15-8-4-10-25(15)19(28)16-9-5-11-30-16/h2-3,5-7,9,11,15H,4,8,10,12H2,1H3
InChIKeyUMPOVGVQMTVCNQ-UHFFFAOYSA-N
XLogP1.52
TPSA111.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.52
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-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55374739) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is Cn1c(=O)c2ccccc2n2c(COC(=O)C3CCCN3C(=O)c3ccco3)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is UMPOVGVQMTVCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-24-18(27)13-6-2-3-7-14(13)26-17(22-23-21(24)26)12-31-20(29)15-8-4-10-25(15)19(28)16-9-5-11-30-16/h2-3,5-7,9,11,15H,4,8,10,12H2,1H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 1.52, 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-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55374739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).