tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate

C44H54N4O9 — CID 15163190

IUPACtert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(COCc3cc(C(=O)OC(C)(C)C)cc(-c4cc(C(=O)OC(C)(C)C)cc(C)n4)n3)n2)n1
InChIInChI=1S/C44H54N4O9/c1-25-15-27(37(49)54-41(3,4)5)19-33(45-25)35-21-29(39(51)56-43(9,10)11)17-31(47-35)23-53-24-32-18-30(40(52)57-44(12,13)14)22-36(48-32)34-20-28(16-26(2)46-34)38(50)55-42(6,7)8/h15-22H,23-24H2,1-14H3
InChIKeyMXEZIGPMGALHSR-UHFFFAOYSA-N
MW782.93 g/mol
LogP8.76
Rot. Bonds10

About tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate

tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (PubChem CID 15163190) has the molecular formula C44H54N4O9 and a molecular weight of 782.93 g/mol. Its IUPAC name is tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
PubChem CID15163190
Molecular FormulaC44H54N4O9
Molecular Weight782.93 g/mol
Exact Mass782.39
IUPAC Nametert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(COCc3cc(C(=O)OC(C)(C)C)cc(-c4cc(C(=O)OC(C)(C)C)cc(C)n4)n3)n2)n1
InChIInChI=1S/C44H54N4O9/c1-25-15-27(37(49)54-41(3,4)5)19-33(45-25)35-21-29(39(51)56-43(9,10)11)17-31(47-35)23-53-24-32-18-30(40(52)57-44(12,13)14)22-36(48-32)34-20-28(16-26(2)46-34)38(50)55-42(6,7)8/h15-22H,23-24H2,1-14H3
InChIKeyMXEZIGPMGALHSR-UHFFFAOYSA-N
XLogP8.76
TPSA165.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate with MolForge

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Related Compounds

(2,2')Biquinolinyl-4,4'-dicarboxylic acid diheptyl ester
CID 3312239
(2,2')Biquinolinyl-4,4'-dicarboxylic acid dinonyl ester
CID 4097326
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
Trimethyl [2,2'-bipyridine]-4,6,6'-tricarboxylate
CID 170564942
Diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane
CID 91121287
Tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 14686370
Di-n-hexyl 2,2'-biquinoline-4,4'-dicarboxylate
CID 3389090
[6-[6-[[6-(6-Methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methyl 3-methyl-2-[2-methyl-6-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxycarbonyl]phenyl]benzoate
CID 16158638
Ethyl 2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-[2-(2-methylpropyl)-6-(3-phenylmethoxypropyl)-3-pyridinyl]-3-pyridinyl]pyridine-3-carboxylate
CID 101378464
Ethyl 2-phenyl-6-pyridin-2-ylpyridine-4-carboxylate
CID 139126464
Copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate
CID 139180550
Methyl 6-[6-(6-methoxycarbonylpyridin-2-yl)-4-phenylpyridin-2-yl]pyridine-2-carboxylate
CID 985397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate (CID 15163190) is tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is Cc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(COCc3cc(C(=O)OC(C)(C)C)cc(-c4cc(C(=O)OC(C)(C)C)cc(C)n4)n3)n2)n1.
What is the InChIKey of tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
The InChIKey is MXEZIGPMGALHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O9/c1-25-15-27(37(49)54-41(3,4)5)19-33(45-25)35-21-29(39(51)56-43(9,10)11)17-31(47-35)23-53-24-32-18-30(40(52)57-44(12,13)14)22-36(48-32)34-20-28(16-26(2)46-34)38(50)55-42(6,7)8/h15-22H,23-24H2,1-14H3.
What are the key properties of tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate?
tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate has a molecular weight of 782.93 g/mol, XLogP of 8.76, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate is sourced from PubChem (CID 15163190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).