1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide

C22H27N4O4+ — CID 2558900

IUPAC1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)ccc21
InChIInChI=1S/C22H26N4O4/c1-2-26-17-9-8-15(13-16(17)24-21(28)22(26)29)20(27)23-14-18(19-7-6-12-30-19)25-10-4-3-5-11-25/h6-9,12-13,18H,2-5,10-11,14H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m1/s1
InChIKeyJCMQFEQMJVDLDG-GOSISDBHSA-O
MW411.48 g/mol
LogP0.84
Rot. Bonds6

About 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide

1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 2558900) has the molecular formula C22H27N4O4+ and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID2558900
Molecular FormulaC22H27N4O4+
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)ccc21
InChIInChI=1S/C22H26N4O4/c1-2-26-17-9-8-15(13-16(17)24-21(28)22(26)29)20(27)23-14-18(19-7-6-12-30-19)25-10-4-3-5-11-25/h6-9,12-13,18H,2-5,10-11,14H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m1/s1
InChIKeyJCMQFEQMJVDLDG-GOSISDBHSA-O
XLogP0.84
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120653143
N-(cyclohexylmethyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2574060
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9266520
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-4-methylsulfonylbenzamide
CID 2481597
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
3,4,5-triethoxy-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7972668
4-(dimethylsulfamoyl)-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 7719508
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 17468452
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 51642632
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 9291963

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 2558900) is 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)ccc21.
What is the InChIKey of 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is JCMQFEQMJVDLDG-GOSISDBHSA-O. The full InChI is InChI=1S/C22H26N4O4/c1-2-26-17-9-8-15(13-16(17)24-21(28)22(26)29)20(27)23-14-18(19-7-6-12-30-19)25-10-4-3-5-11-25/h6-9,12-13,18H,2-5,10-11,14H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m1/s1.
What are the key properties of 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?
1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 2558900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).