1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide

C22H21N5O3 — CID 35858767

IUPAC1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(Cn4ccnc4)cc3)ccc21
InChIInChI=1S/C22H21N5O3/c1-2-27-19-8-7-17(11-18(19)25-21(29)22(27)30)20(28)24-12-15-3-5-16(6-4-15)13-26-10-9-23-14-26/h3-11,14H,2,12-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyXXRAYJOMVBSYQN-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.88
Rot. Bonds6

About 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide

1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 35858767) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID35858767
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(Cn4ccnc4)cc3)ccc21
InChIInChI=1S/C22H21N5O3/c1-2-27-19-8-7-17(11-18(19)25-21(29)22(27)30)20(28)24-12-15-3-5-16(6-4-15)13-26-10-9-23-14-26/h3-11,14H,2,12-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyXXRAYJOMVBSYQN-UHFFFAOYSA-N
XLogP1.88
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 33279242
1-ethyl-N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 47020508
1-ethyl-2,3-dioxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinoxaline-6-carboxamide
CID 24536906
1-ethyl-2,3-dioxo-N-(2-pyridin-3-ylethyl)-4H-quinoxaline-6-carboxamide
CID 39560436
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-9-oxofluorene-2-carboxamide
CID 37423564
3-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylbenzamide
CID 37424570
1-ethyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 134027715
1-ethyl-N-(1H-indol-2-ylmethyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 167771108
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120653143
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 37424935
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
1-ethyl-N-(3-methoxypropyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 35513573

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 35858767) is 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(Cn4ccnc4)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is XXRAYJOMVBSYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-2-27-19-8-7-17(11-18(19)25-21(29)22(27)30)20(28)24-12-15-3-5-16(6-4-15)13-26-10-9-23-14-26/h3-11,14H,2,12-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide?
1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 35858767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).