1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one

C17H21N7O2 — CID 70766222

IUPAC1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
SMILESNc1n[nH]c(CCC(=O)N2CCC3(CC2)Nc2ccccc2NC3=O)n1
InChIInChI=1S/C17H21N7O2/c18-16-20-13(22-23-16)5-6-14(25)24-9-7-17(8-10-24)15(26)19-11-3-1-2-4-12(11)21-17/h1-4,21H,5-10H2,(H,19,26)(H3,18,20,22,23)
InChIKeyYMNUVTZWPLROLS-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.74
Rot. Bonds3

About 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one

1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one (PubChem CID 70766222) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
PubChem CID70766222
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
SMILESNc1n[nH]c(CCC(=O)N2CCC3(CC2)Nc2ccccc2NC3=O)n1
InChIInChI=1S/C17H21N7O2/c18-16-20-13(22-23-16)5-6-14(25)24-9-7-17(8-10-24)15(26)19-11-3-1-2-4-12(11)21-17/h1-4,21H,5-10H2,(H,19,26)(H3,18,20,22,23)
InChIKeyYMNUVTZWPLROLS-UHFFFAOYSA-N
XLogP0.74
TPSA129.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one?
The IUPAC name of 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one (CID 70766222) is 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one is Nc1n[nH]c(CCC(=O)N2CCC3(CC2)Nc2ccccc2NC3=O)n1.
What is the InChIKey of 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one?
The InChIKey is YMNUVTZWPLROLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c18-16-20-13(22-23-16)5-6-14(25)24-9-7-17(8-10-24)15(26)19-11-3-1-2-4-12(11)21-17/h1-4,21H,5-10H2,(H,19,26)(H3,18,20,22,23).
What are the key properties of 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one?
1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one has a molecular weight of 355.40 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one is sourced from PubChem (CID 70766222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).