methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

C28H22N4O8 — CID 22961774

IUPACmethyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)cc(-c4cc(C(=O)OC)ccn4)n3)n2)c1
InChIInChI=1S/C28H22N4O8/c1-37-25(33)15-5-7-29-19(9-15)21-11-17(27(35)39-3)13-23(31-21)24-14-18(28(36)40-4)12-22(32-24)20-10-16(6-8-30-20)26(34)38-2/h5-14H,1-4H3
InChIKeyJABYHVDKALUYCJ-UHFFFAOYSA-N
MW542.50 g/mol
LogP3.41
Rot. Bonds7

About methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 22961774) has the molecular formula C28H22N4O8 and a molecular weight of 542.50 g/mol. Its IUPAC name is methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID22961774
Molecular FormulaC28H22N4O8
Molecular Weight542.50 g/mol
Exact Mass542.14
IUPAC Namemethyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)cc(-c4cc(C(=O)OC)ccn4)n3)n2)c1
InChIInChI=1S/C28H22N4O8/c1-37-25(33)15-5-7-29-19(9-15)21-11-17(27(35)39-3)13-23(31-21)24-14-18(28(36)40-4)12-22(32-24)20-10-16(6-8-30-20)26(34)38-2/h5-14H,1-4H3
InChIKeyJABYHVDKALUYCJ-UHFFFAOYSA-N
XLogP3.41
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate with MolForge

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Related Compounds

2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Sodium 2-(pyridin-2-yl)quinoline-4-carboxylate
CID 2818282
4-[[Oxo-[2-(2-pyridinyl)-4-quinolinyl]methyl]amino]benzoic acid methyl ester
CID 2220860
Ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate
CID 73347280
methyl 2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;hydrochloride
CID 76321186
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (CID 22961774) is methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)cc(-c4cc(C(=O)OC)ccn4)n3)n2)c1.
What is the InChIKey of methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is JABYHVDKALUYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O8/c1-37-25(33)15-5-7-29-19(9-15)21-11-17(27(35)39-3)13-23(31-21)24-14-18(28(36)40-4)12-22(32-24)20-10-16(6-8-30-20)26(34)38-2/h5-14H,1-4H3.
What are the key properties of methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 542.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 22961774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).