2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid

C23H23N5O3 — CID 57280605

IUPAC2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid
SMILESCc1ccc2c(c1)c(=O)n(C(c1ccc(CC(=O)O)cc1)N1CCCC1)c1nncn21
InChIInChI=1S/C23H23N5O3/c1-15-4-9-19-18(12-15)22(31)28(23-25-24-14-27(19)23)21(26-10-2-3-11-26)17-7-5-16(6-8-17)13-20(29)30/h4-9,12,14,21H,2-3,10-11,13H2,1H3,(H,29,30)
InChIKeyFYBHTVCOCJEJSX-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.62
Rot. Bonds5

About 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid

2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid (PubChem CID 57280605) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid
PubChem CID57280605
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid
SMILESCc1ccc2c(c1)c(=O)n(C(c1ccc(CC(=O)O)cc1)N1CCCC1)c1nncn21
InChIInChI=1S/C23H23N5O3/c1-15-4-9-19-18(12-15)22(31)28(23-25-24-14-27(19)23)21(26-10-2-3-11-26)17-7-5-16(6-8-17)13-20(29)30/h4-9,12,14,21H,2-3,10-11,13H2,1H3,(H,29,30)
InChIKeyFYBHTVCOCJEJSX-UHFFFAOYSA-N
XLogP2.62
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid (CID 57280605) is 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid is Cc1ccc2c(c1)c(=O)n(C(c1ccc(CC(=O)O)cc1)N1CCCC1)c1nncn21.
What is the InChIKey of 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid?
The InChIKey is FYBHTVCOCJEJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-4-9-19-18(12-15)22(31)28(23-25-24-14-27(19)23)21(26-10-2-3-11-26)17-7-5-16(6-8-17)13-20(29)30/h4-9,12,14,21H,2-3,10-11,13H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid?
2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid has a molecular weight of 417.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)-pyrrolidin-1-ylmethyl]phenyl]acetic acid is sourced from PubChem (CID 57280605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).