methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate

C18H22N4O4 — CID 58567054

IUPACmethyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C18H22N4O4/c1-25-17(23)15-7-3-5-13(21-15)11-19-9-10-20-12-14-6-4-8-16(22-14)18(24)26-2/h3-8,19-20H,9-12H2,1-2H3
InChIKeyKICYAJGJQMFMCZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.93
Rot. Bonds9

About methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate

methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate (PubChem CID 58567054) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
PubChem CID58567054
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C18H22N4O4/c1-25-17(23)15-7-3-5-13(21-15)11-19-9-10-20-12-14-6-4-8-16(22-14)18(24)26-2/h3-8,19-20H,9-12H2,1-2H3
InChIKeyKICYAJGJQMFMCZ-UHFFFAOYSA-N
XLogP0.93
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate (CID 58567054) is methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CNCCNCc2cccc(C(=O)OC)n2)n1.
What is the InChIKey of methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate?
The InChIKey is KICYAJGJQMFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-25-17(23)15-7-3-5-13(21-15)11-19-9-10-20-12-14-6-4-8-16(22-14)18(24)26-2/h3-8,19-20H,9-12H2,1-2H3.
What are the key properties of methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate?
methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).