methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate

C36H38N8O8 — CID 67671879

IUPACmethyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3ncccc3N)CC2)cc1.COC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H18N4O5.C18H20N4O3/c1-27-18(24)14-6-4-13(5-7-14)17(23)21-11-9-20(10-12-21)16-15(22(25)26)3-2-8-19-16;1-25-18(24)14-6-4-13(5-7-14)17(23)22-11-9-21(10-12-22)16-15(19)3-2-8-20-16/h2-8H,9-12H2,1H3;2-8H,9-12,19H2,1H3
InChIKeyYJOUZMTXFUOALG-UHFFFAOYSA-N
MW710.75 g/mol
LogP3.15
Rot. Bonds7

About methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate

methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate (PubChem CID 67671879) has the molecular formula C36H38N8O8 and a molecular weight of 710.75 g/mol. Its IUPAC name is methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate
PubChem CID67671879
Molecular FormulaC36H38N8O8
Molecular Weight710.75 g/mol
Exact Mass710.28
IUPAC Namemethyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3ncccc3N)CC2)cc1.COC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C18H18N4O5.C18H20N4O3/c1-27-18(24)14-6-4-13(5-7-14)17(23)21-11-9-20(10-12-21)16-15(22(25)26)3-2-8-19-16;1-25-18(24)14-6-4-13(5-7-14)17(23)22-11-9-21(10-12-22)16-15(19)3-2-8-20-16/h2-8H,9-12H2,1H3;2-8H,9-12,19H2,1H3
InChIKeyYJOUZMTXFUOALG-UHFFFAOYSA-N
XLogP3.15
TPSA194.64 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate (CID 67671879) is methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(c3ncccc3N)CC2)cc1.COC(=O)c1ccc(C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate?
The InChIKey is YJOUZMTXFUOALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5.C18H20N4O3/c1-27-18(24)14-6-4-13(5-7-14)17(23)21-11-9-20(10-12-21)16-15(22(25)26)3-2-8-19-16;1-25-18(24)14-6-4-13(5-7-14)17(23)22-11-9-21(10-12-22)16-15(19)3-2-8-20-16/h2-8H,9-12H2,1H3;2-8H,9-12,19H2,1H3.
What are the key properties of methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate?
methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate has a molecular weight of 710.75 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-amino-2-pyridinyl)piperazine-1-carbonyl]benzoate;methyl 4-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 67671879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).