methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate

C23H26N4O6 — CID 17336608

IUPACmethyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H26N4O6/c1-32-23(29)17-5-6-19(26-10-12-33-13-11-26)18(14-17)24-22(28)16-4-7-20(21(15-16)27(30)31)25-8-2-3-9-25/h4-7,14-15H,2-3,8-13H2,1H3,(H,24,28)
InChIKeyXTAJPVKQEWOZAW-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.07
Rot. Bonds6

About methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate

methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate (PubChem CID 17336608) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
PubChem CID17336608
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Namemethyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H26N4O6/c1-32-23(29)17-5-6-19(26-10-12-33-13-11-26)18(14-17)24-22(28)16-4-7-20(21(15-16)27(30)31)25-8-2-3-9-25/h4-7,14-15H,2-3,8-13H2,1H3,(H,24,28)
InChIKeyXTAJPVKQEWOZAW-UHFFFAOYSA-N
XLogP3.07
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 17091853
N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4092833
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862

Frequently Asked Questions

What is the IUPAC name of methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate?
The IUPAC name of methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate (CID 17336608) is methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate is COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate?
The InChIKey is XTAJPVKQEWOZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-32-23(29)17-5-6-19(26-10-12-33-13-11-26)18(14-17)24-22(28)16-4-7-20(21(15-16)27(30)31)25-8-2-3-9-25/h4-7,14-15H,2-3,8-13H2,1H3,(H,24,28).
What are the key properties of methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate?
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate has a molecular weight of 454.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate is sourced from PubChem (CID 17336608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).