3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate

C23H27N4O4S- — CID 21027825

IUPAC3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate
SMILESO=C(CC1C(=O)Nc2ccccc2N1S(=O)[O-])NCCC1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H28N4O4S/c28-22(16-21-23(29)25-19-8-4-5-9-20(19)27(21)32(30)31)24-13-10-17-11-14-26(15-12-17)18-6-2-1-3-7-18/h1-9,17,21H,10-16H2,(H,24,28)(H,25,29)(H,30,31)/p-1
InChIKeyLCGZBXUNGAGKMT-UHFFFAOYSA-M
MW455.56 g/mol
LogP2.42
Rot. Bonds7

About 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate

3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate (PubChem CID 21027825) has the molecular formula C23H27N4O4S- and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate.

Molecular Properties

Compound Name3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate
PubChem CID21027825
Molecular FormulaC23H27N4O4S-
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate
SMILESO=C(CC1C(=O)Nc2ccccc2N1S(=O)[O-])NCCC1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H28N4O4S/c28-22(16-21-23(29)25-19-8-4-5-9-20(19)27(21)32(30)31)24-13-10-17-11-14-26(15-12-17)18-6-2-1-3-7-18/h1-9,17,21H,10-16H2,(H,24,28)(H,25,29)(H,30,31)/p-1
InChIKeyLCGZBXUNGAGKMT-UHFFFAOYSA-M
XLogP2.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate?
The IUPAC name of 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate (CID 21027825) is 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate.
What is the SMILES notation for 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate?
The canonical SMILES for 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate is O=C(CC1C(=O)Nc2ccccc2N1S(=O)[O-])NCCC1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate?
The InChIKey is LCGZBXUNGAGKMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28N4O4S/c28-22(16-21-23(29)25-19-8-4-5-9-20(19)27(21)32(30)31)24-13-10-17-11-14-26(15-12-17)18-6-2-1-3-7-18/h1-9,17,21H,10-16H2,(H,24,28)(H,25,29)(H,30,31)/p-1.
What are the key properties of 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate?
3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate has a molecular weight of 455.56 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[2-oxo-2-[2-(1-phenylpiperidin-4-yl)ethylamino]ethyl]-2,4-dihydroquinoxaline-1-sulfinate is sourced from PubChem (CID 21027825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).