methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

C21H17N3O6 — CID 66776557

IUPACmethyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1
InChIInChI=1S/C21H17N3O6/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2/h4-11H,1-3H3
InChIKeyYDXTYOYBYASPDS-UHFFFAOYSA-N
MW407.38 g/mol
LogP2.57
Rot. Bonds5

About methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 66776557) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID66776557
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Namemethyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1
InChIInChI=1S/C21H17N3O6/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2/h4-11H,1-3H3
InChIKeyYDXTYOYBYASPDS-UHFFFAOYSA-N
XLogP2.57
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (CID 66776557) is methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.
What is the InChIKey of methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is YDXTYOYBYASPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2/h4-11H,1-3H3.
What are the key properties of methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 66776557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).