4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide

C26H31N9O2 — CID 24789597

IUPAC4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
SMILESCc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4)CC3)n2n1
InChIInChI=1S/C26H31N9O2/c1-19-28-25-21-9-5-6-10-22(21)29-26(35(25)32-19)31-30-24(37)12-11-23(36)27-13-14-33-15-17-34(18-16-33)20-7-3-2-4-8-20/h2-10H,11-18H2,1H3,(H,27,36)(H,29,31)(H,30,37)
InChIKeyAOYFSEZIFONEOO-UHFFFAOYSA-N
MW501.60 g/mol
LogP1.75
Rot. Bonds9

About 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide

4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide (PubChem CID 24789597) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
PubChem CID24789597
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
SMILESCc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4)CC3)n2n1
InChIInChI=1S/C26H31N9O2/c1-19-28-25-21-9-5-6-10-22(21)29-26(35(25)32-19)31-30-24(37)12-11-23(36)27-13-14-33-15-17-34(18-16-33)20-7-3-2-4-8-20/h2-10H,11-18H2,1H3,(H,27,36)(H,29,31)(H,30,37)
InChIKeyAOYFSEZIFONEOO-UHFFFAOYSA-N
XLogP1.75
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The IUPAC name of 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide (CID 24789597) is 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide.
What is the SMILES notation for 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The canonical SMILES for 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide is Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCN3CCN(c4ccccc4)CC3)n2n1.
What is the InChIKey of 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is AOYFSEZIFONEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-19-28-25-21-9-5-6-10-22(21)29-26(35(25)32-19)31-30-24(37)12-11-23(36)27-13-14-33-15-17-34(18-16-33)20-7-3-2-4-8-20/h2-10H,11-18H2,1H3,(H,27,36)(H,29,31)(H,30,37).
What are the key properties of 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 501.60 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 24789597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).