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

C20H27N5O4 — CID 58567058

IUPACmethyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CNCCNCCNCc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C20H27N5O4/c1-28-19(26)17-7-3-5-15(24-17)13-22-11-9-21-10-12-23-14-16-6-4-8-18(25-16)20(27)29-2/h3-8,21-23H,9-14H2,1-2H3
InChIKeyCYCQHJGMHNSPNR-UHFFFAOYSA-N
MW401.47 g/mol
LogP0.52
Rot. Bonds12

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

methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate (PubChem CID 58567058) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate
PubChem CID58567058
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Namemethyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CNCCNCCNCc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C20H27N5O4/c1-28-19(26)17-7-3-5-15(24-17)13-22-11-9-21-10-12-23-14-16-6-4-8-18(25-16)20(27)29-2/h3-8,21-23H,9-14H2,1-2H3
InChIKeyCYCQHJGMHNSPNR-UHFFFAOYSA-N
XLogP0.52
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate (CID 58567058) is methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CNCCNCCNCc2cccc(C(=O)OC)n2)n1.
What is the InChIKey of methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate?
The InChIKey is CYCQHJGMHNSPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-28-19(26)17-7-3-5-15(24-17)13-22-11-9-21-10-12-23-14-16-6-4-8-18(25-16)20(27)29-2/h3-8,21-23H,9-14H2,1-2H3.
What are the key properties of methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate?
methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 0.52, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).