N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide

C20H16ClN5O4 — CID 137105798

IUPACN-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide
SMILESCOc1ccc([C@H](O)/C(=N/NC(=O)CC#N)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C20H16ClN5O4/c1-30-13-5-2-11(3-6-13)19(28)17(26-25-16(27)8-9-22)18-20(29)24-15-10-12(21)4-7-14(15)23-18/h2-7,10,19,28H,8H2,1H3,(H,24,29)(H,25,27)/b26-17+/t19-/m0/s1
InChIKeySLYSAXMODDPIHR-OJWZXOLNSA-N
MW425.83 g/mol
LogP2.05
Rot. Bonds6

About N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide

N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide (PubChem CID 137105798) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide
PubChem CID137105798
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC NameN-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide
SMILESCOc1ccc([C@H](O)/C(=N/NC(=O)CC#N)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C20H16ClN5O4/c1-30-13-5-2-11(3-6-13)19(28)17(26-25-16(27)8-9-22)18-20(29)24-15-10-12(21)4-7-14(15)23-18/h2-7,10,19,28H,8H2,1H3,(H,24,29)(H,25,27)/b26-17+/t19-/m0/s1
InChIKeySLYSAXMODDPIHR-OJWZXOLNSA-N
XLogP2.05
TPSA140.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-phenylethylidene]amino]-2-cyanoacetamide
CID 5142505
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718
2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine
CID 137105709
[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
CID 136774489
2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide
CID 137265827
methyl N-[(Z)-[2-(4-acetamidophenyl)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]carbamate
CID 136632871
7-chloro-3-[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-1H-quinoxalin-2-one
CID 92542658
7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
CID 136756969
N-[4-[(2Z)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 136632912
N-[4-[(2E)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 135615102
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide (CID 137105798) is N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide is COc1ccc([C@H](O)/C(=N/NC(=O)CC#N)c2nc3ccc(Cl)cc3[nH]c2=O)cc1.
What is the InChIKey of N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide?
The InChIKey is SLYSAXMODDPIHR-OJWZXOLNSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c1-30-13-5-2-11(3-6-13)19(28)17(26-25-16(27)8-9-22)18-20(29)24-15-10-12(21)4-7-14(15)23-18/h2-7,10,19,28H,8H2,1H3,(H,24,29)(H,25,27)/b26-17+/t19-/m0/s1.
What are the key properties of N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide?
N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide has a molecular weight of 425.83 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide is sourced from PubChem (CID 137105798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).