4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H22N6O — CID 10156265

IUPAC4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCNc1ccc2c(=O)n(Cc3ccccc3)c3nnc(N4CCCC4)n3c2c1
InChIInChI=1S/C21H22N6O/c1-22-16-9-10-17-18(13-16)27-20(25-11-5-6-12-25)23-24-21(27)26(19(17)28)14-15-7-3-2-4-8-15/h2-4,7-10,13,22H,5-6,11-12,14H2,1H3
InChIKeyYLCFMVJZVPYZAB-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.73
Rot. Bonds4

About 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 10156265) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID10156265
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCNc1ccc2c(=O)n(Cc3ccccc3)c3nnc(N4CCCC4)n3c2c1
InChIInChI=1S/C21H22N6O/c1-22-16-9-10-17-18(13-16)27-20(25-11-5-6-12-25)23-24-21(27)26(19(17)28)14-15-7-3-2-4-8-15/h2-4,7-10,13,22H,5-6,11-12,14H2,1H3
InChIKeyYLCFMVJZVPYZAB-UHFFFAOYSA-N
XLogP2.73
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 10156265) is 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CNc1ccc2c(=O)n(Cc3ccccc3)c3nnc(N4CCCC4)n3c2c1.
What is the InChIKey of 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YLCFMVJZVPYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-22-16-9-10-17-18(13-16)27-20(25-11-5-6-12-25)23-24-21(27)26(19(17)28)14-15-7-3-2-4-8-15/h2-4,7-10,13,22H,5-6,11-12,14H2,1H3.
What are the key properties of 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 374.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(methylamino)-1-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 10156265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).