methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate

C19H20ClN5O6 — CID 47040515

IUPACmethyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1OC
InChIInChI=1S/C19H20ClN5O6/c1-30-16-10-15(14(20)9-13(16)18(26)31-2)22-19(27)24-7-5-23(6-8-24)12-3-4-17(21-11-12)25(28)29/h3-4,9-11H,5-8H2,1-2H3,(H,22,27)
InChIKeyOPGQBEQFWAFJIN-UHFFFAOYSA-N
MW449.85 g/mol
LogP2.79
Rot. Bonds5

About methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate

methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 47040515) has the molecular formula C19H20ClN5O6 and a molecular weight of 449.85 g/mol. Its IUPAC name is methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID47040515
Molecular FormulaC19H20ClN5O6
Molecular Weight449.85 g/mol
Exact Mass449.11
IUPAC Namemethyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1OC
InChIInChI=1S/C19H20ClN5O6/c1-30-16-10-15(14(20)9-13(16)18(26)31-2)22-19(27)24-7-5-23(6-8-24)12-3-4-17(21-11-12)25(28)29/h3-4,9-11H,5-8H2,1-2H3,(H,22,27)
InChIKeyOPGQBEQFWAFJIN-UHFFFAOYSA-N
XLogP2.79
TPSA127.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 52.79
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

4-(3,4-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 2956761
N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3871737
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
4-(3,4-dichlorophenyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3686318
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014
4-(6-nitro-3-pyridinyl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazine-1-carboxamide
CID 47033951
methyl 5-chloro-2-methoxy-4-[(3-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]benzoate
CID 47050002
2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526630
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513
methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47021025

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate (CID 47040515) is methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cc(Cl)c(NC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1OC.
What is the InChIKey of methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is OPGQBEQFWAFJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O6/c1-30-16-10-15(14(20)9-13(16)18(26)31-2)22-19(27)24-7-5-23(6-8-24)12-3-4-17(21-11-12)25(28)29/h3-4,9-11H,5-8H2,1-2H3,(H,22,27).
What are the key properties of methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 449.85 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methoxy-4-[[4-(6-nitro-3-pyridinyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 47040515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).