1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione

C26H28N6O3 — CID 91908954

IUPAC1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESO=C1CN(C(=O)CCC(=O)N2CCC(Cc3nncn3-c3ccccc3)CC2)c2ccccc2N1
InChIInChI=1S/C26H28N6O3/c33-24-17-31(22-9-5-4-8-21(22)28-24)26(35)11-10-25(34)30-14-12-19(13-15-30)16-23-29-27-18-32(23)20-6-2-1-3-7-20/h1-9,18-19H,10-17H2,(H,28,33)
InChIKeyMMWBKPCSKCLEIL-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.81
Rot. Bonds6

About 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione

1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione (PubChem CID 91908954) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione
PubChem CID91908954
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESO=C1CN(C(=O)CCC(=O)N2CCC(Cc3nncn3-c3ccccc3)CC2)c2ccccc2N1
InChIInChI=1S/C26H28N6O3/c33-24-17-31(22-9-5-4-8-21(22)28-24)26(35)11-10-25(34)30-14-12-19(13-15-30)16-23-29-27-18-32(23)20-6-2-1-3-7-20/h1-9,18-19H,10-17H2,(H,28,33)
InChIKeyMMWBKPCSKCLEIL-UHFFFAOYSA-N
XLogP2.81
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione (CID 91908954) is 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione is O=C1CN(C(=O)CCC(=O)N2CCC(Cc3nncn3-c3ccccc3)CC2)c2ccccc2N1.
What is the InChIKey of 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The InChIKey is MMWBKPCSKCLEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c33-24-17-31(22-9-5-4-8-21(22)28-24)26(35)11-10-25(34)30-14-12-19(13-15-30)16-23-29-27-18-32(23)20-6-2-1-3-7-20/h1-9,18-19H,10-17H2,(H,28,33).
What are the key properties of 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione?
1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 472.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 91908954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).