N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C23H25N5O3 — CID 20880859

IUPACN-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCOCCNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C23H25N5O3/c1-31-16-14-24-21(29)12-11-20-25-26-23-27(15-13-17-7-3-2-4-8-17)22(30)18-9-5-6-10-19(18)28(20)23/h2-10H,11-16H2,1H3,(H,24,29)
InChIKeyMIJGSULZVWVFCD-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.98
Rot. Bonds9

About N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20880859) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
PubChem CID20880859
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
SMILESCOCCNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C23H25N5O3/c1-31-16-14-24-21(29)12-11-20-25-26-23-27(15-13-17-7-3-2-4-8-17)22(30)18-9-5-6-10-19(18)28(20)23/h2-10H,11-16H2,1H3,(H,24,29)
InChIKeyMIJGSULZVWVFCD-UHFFFAOYSA-N
XLogP1.98
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The IUPAC name of N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20880859) is N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is COCCNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12.
What is the InChIKey of N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
The InChIKey is MIJGSULZVWVFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-31-16-14-24-21(29)12-11-20-25-26-23-27(15-13-17-7-3-2-4-8-17)22(30)18-9-5-6-10-19(18)28(20)23/h2-10H,11-16H2,1H3,(H,24,29).
What are the key properties of N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?
N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 419.49 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20880859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).