4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid

C26H23Cl2N3O4 — CID 134084785

IUPAC4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
SMILESCN(CC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(C(=O)O)cc21)Cc1ccccc1
InChIInChI=1S/C26H23Cl2N3O4/c1-29(13-17-5-3-2-4-6-17)15-24(32)31-16-25(33)30(14-19-7-9-20(27)12-21(19)28)22-10-8-18(26(34)35)11-23(22)31/h2-12H,13-16H2,1H3,(H,34,35)
InChIKeyRDPZMRFFFMQJCT-UHFFFAOYSA-N
MW512.39 g/mol
LogP4.70
Rot. Bonds7

About 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid

4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid (PubChem CID 134084785) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
PubChem CID134084785
Molecular FormulaC26H23Cl2N3O4
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC Name4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
SMILESCN(CC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(C(=O)O)cc21)Cc1ccccc1
InChIInChI=1S/C26H23Cl2N3O4/c1-29(13-17-5-3-2-4-6-17)15-24(32)31-16-25(33)30(14-19-7-9-20(27)12-21(19)28)22-10-8-18(26(34)35)11-23(22)31/h2-12H,13-16H2,1H3,(H,34,35)
InChIKeyRDPZMRFFFMQJCT-UHFFFAOYSA-N
XLogP4.70
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084744
N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 4542426
1-benzoyl-5-[(2,4-dichlorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243614
1-[2-[benzyl(methyl)amino]acetyl]piperidin-4-one
CID 60683935
4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 75246842
4-[(E)-3-cyclopropylprop-2-enoyl]-1-[(2-methoxyphenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid
CID 134084889
3-[(2,4-dichlorophenyl)methyl]-1-methyl-2-oxobenzimidazole-5-carboxylic acid
CID 22387851
1-[(3-chloro-4-pyridinyl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711151
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
5-benzyl-10-[2-[benzyl(methyl)amino]acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70111544
4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
1-butyl-2-oxo-4-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084748

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid (CID 134084785) is 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid is CN(CC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc(C(=O)O)cc21)Cc1ccccc1.
What is the InChIKey of 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
The InChIKey is RDPZMRFFFMQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c1-29(13-17-5-3-2-4-6-17)15-24(32)31-16-25(33)30(14-19-7-9-20(27)12-21(19)28)22-10-8-18(26(34)35)11-23(22)31/h2-12H,13-16H2,1H3,(H,34,35).
What are the key properties of 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid?
4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid has a molecular weight of 512.39 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(methyl)amino]acetyl]-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 134084785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).