4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C30H25N7O4 — CID 142897040

IUPAC4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(/C(N)=C(\N)c4nc5ccccc5[nH]c4=O)c3)cc2)ccn1
InChIInChI=1S/C30H25N7O4/c1-33-29(39)24-16-21(13-14-34-24)41-20-11-9-19(10-12-20)35-28(38)18-6-4-5-17(15-18)25(31)26(32)27-30(40)37-23-8-3-2-7-22(23)36-27/h2-16H,31-32H2,1H3,(H,33,39)(H,35,38)(H,37,40)/b26-25+
InChIKeyMXFCOJFXMUKBRU-OCEACIFDSA-N
MW547.58 g/mol
LogP3.47
Rot. Bonds7

About 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 142897040) has the molecular formula C30H25N7O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID142897040
Molecular FormulaC30H25N7O4
Molecular Weight547.58 g/mol
Exact Mass547.20
IUPAC Name4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(/C(N)=C(\N)c4nc5ccccc5[nH]c4=O)c3)cc2)ccn1
InChIInChI=1S/C30H25N7O4/c1-33-29(39)24-16-21(13-14-34-24)41-20-11-9-19(10-12-20)35-28(38)18-6-4-5-17(15-18)25(31)26(32)27-30(40)37-23-8-3-2-7-22(23)36-27/h2-16H,31-32H2,1H3,(H,33,39)(H,35,38)(H,37,40)/b26-25+
InChIKeyMXFCOJFXMUKBRU-OCEACIFDSA-N
XLogP3.47
TPSA178.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
ethyl 3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamothioylamino]benzoate
CID 46843010
4-[[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 135820311
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-4-(trifluoromethyl)-1H-indazole-3-carboxamide
CID 51347399
4-[4-(2H-benzotriazol-5-ylcarbamoylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 10318982
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037
4-[4-(1-aminoethenyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 142886612
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
CID 71609370

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 142897040) is 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(/C(N)=C(\N)c4nc5ccccc5[nH]c4=O)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is MXFCOJFXMUKBRU-OCEACIFDSA-N. The full InChI is InChI=1S/C30H25N7O4/c1-33-29(39)24-16-21(13-14-34-24)41-20-11-9-19(10-12-20)35-28(38)18-6-4-5-17(15-18)25(31)26(32)27-30(40)37-23-8-3-2-7-22(23)36-27/h2-16H,31-32H2,1H3,(H,33,39)(H,35,38)(H,37,40)/b26-25+.
What are the key properties of 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 3.47, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[(E)-1,2-diamino-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 142897040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).