methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride

C28H40Cl3N7O10 — CID 157310695

IUPACmethyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride
SMILESCOC(=O)c1cnc(NC/C=C/CCC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1cnc(NC/C=C/CN)c([N+](=O)[O-])c1.Cl.Cl.Cl
InChIInChI=1S/C17H23N3O6.C11H14N4O4.3ClH/c1-17(2,3)26-14(21)8-6-5-7-9-18-15-13(20(23)24)10-12(11-19-15)16(22)25-4;1-19-11(16)8-6-9(15(17)18)10(14-7-8)13-5-3-2-4-12;;;/h5,7,10-11H,6,8-9H2,1-4H3,(H,18,19);2-3,6-7H,4-5,12H2,1H3,(H,13,14);3*1H/b7-5+;3-2+;;;
InChIKeyZUHWUHMKJHGVPL-OLJGCUKOSA-N
MW741.03 g/mol
LogP4.84
Rot. Bonds14

About methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride

methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride (PubChem CID 157310695) has the molecular formula C28H40Cl3N7O10 and a molecular weight of 741.03 g/mol. Its IUPAC name is methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride.

Molecular Properties

Compound Namemethyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride
PubChem CID157310695
Molecular FormulaC28H40Cl3N7O10
Molecular Weight741.03 g/mol
Exact Mass739.19
IUPAC Namemethyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride
SMILESCOC(=O)c1cnc(NC/C=C/CCC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1cnc(NC/C=C/CN)c([N+](=O)[O-])c1.Cl.Cl.Cl
InChIInChI=1S/C17H23N3O6.C11H14N4O4.3ClH/c1-17(2,3)26-14(21)8-6-5-7-9-18-15-13(20(23)24)10-12(11-19-15)16(22)25-4;1-19-11(16)8-6-9(15(17)18)10(14-7-8)13-5-3-2-4-12;;;/h5,7,10-11H,6,8-9H2,1-4H3,(H,18,19);2-3,6-7H,4-5,12H2,1H3,(H,13,14);3*1H/b7-5+;3-2+;;;
InChIKeyZUHWUHMKJHGVPL-OLJGCUKOSA-N
XLogP4.84
TPSA241.04 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.03
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride?
The IUPAC name of methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride (CID 157310695) is methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride.
What is the SMILES notation for methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride?
The canonical SMILES for methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride is COC(=O)c1cnc(NC/C=C/CCC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1cnc(NC/C=C/CN)c([N+](=O)[O-])c1.Cl.Cl.Cl.
What is the InChIKey of methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride?
The InChIKey is ZUHWUHMKJHGVPL-OLJGCUKOSA-N. The full InChI is InChI=1S/C17H23N3O6.C11H14N4O4.3ClH/c1-17(2,3)26-14(21)8-6-5-7-9-18-15-13(20(23)24)10-12(11-19-15)16(22)25-4;1-19-11(16)8-6-9(15(17)18)10(14-7-8)13-5-3-2-4-12;;;/h5,7,10-11H,6,8-9H2,1-4H3,(H,18,19);2-3,6-7H,4-5,12H2,1H3,(H,13,14);3*1H/b7-5+;3-2+;;;.
What are the key properties of methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride?
methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride has a molecular weight of 741.03 g/mol, XLogP of 4.84, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride is sourced from PubChem (CID 157310695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).