methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate

C22H22N6O5 — CID 143421508

IUPACmethyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)N1CCN(c2cnc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C22H22N6O5/c1-14-3-5-17(16(11-14)21(29)33-2)25-22(30)27-9-7-26(8-10-27)20-13-23-19-12-15(28(31)32)4-6-18(19)24-20/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)
InChIKeyHLNHUKOWVKIEJY-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.99
Rot. Bonds4

About methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate

methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 143421508) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate
PubChem CID143421508
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Namemethyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)N1CCN(c2cnc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C22H22N6O5/c1-14-3-5-17(16(11-14)21(29)33-2)25-22(30)27-9-7-26(8-10-27)20-13-23-19-12-15(28(31)32)4-6-18(19)24-20/h3-6,11-13H,7-10H2,1-2H3,(H,25,30)
InChIKeyHLNHUKOWVKIEJY-UHFFFAOYSA-N
XLogP2.99
TPSA130.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.99
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

2-((2S,5R)-2,5-dimethyl-1-(quinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048768
2-(1-(Quinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048770
Ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142370
2-((3S,5R)-3,5-dimethyl-1-(quinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 15981408
2-(1-(6-Aminoquinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048843
2-(1-(7-Carbamoylquinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048845
Methyl 4-({6-nitro-3-[4-(methoxycarbonyl)anilino]-2-quinoxalinyl}amino)benzoate
CID 23824962
2-[[Methyl-[2-[methyl(quinoxalin-2-yl)amino]ethyl]carbamoyl]amino]benzoic acid
CID 44445340
Methyl 2-fluoro-4-[5-nitro-6-(quinolin-6-ylmethylamino)-2-pyridinyl]benzoate
CID 89833661
Methyl 2,6-difluoro-4-[5-nitro-6-(quinolin-6-ylmethylamino)-2-pyridinyl]benzoate
CID 89833842
Methyl 2,6-difluoro-4-[6-[(7-fluoroquinolin-6-yl)methylamino]-5-nitro-2-pyridinyl]benzoate
CID 117916794
Methyl 3-[(5-fluoro-8-methylquinolin-4-yl)amino]-5-morpholin-4-yl-2-nitrobenzoate
CID 134362053

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate (CID 143421508) is methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cc(C)ccc1NC(=O)N1CCN(c2cnc3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is HLNHUKOWVKIEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c1-14-3-5-17(16(11-14)21(29)33-2)25-22(30)27-9-7-26(8-10-27)20-13-23-19-12-15(28(31)32)4-6-18(19)24-20/h3-6,11-13H,7-10H2,1-2H3,(H,25,30).
What are the key properties of methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate?
methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 450.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[4-(6-nitroquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 143421508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).