methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate

C57H73N5O14 — CID 89324045

IUPACmethyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(CN3CCOCCOCCOCCOCCOCC3)cc2)cc(-c2cccc(-c3cc(-c4ccc(CN5CCOCCOCCOCCOCCOCC5)cc4)cc(C(=O)OC)n3)n2)n1
InChIInChI=1S/C57H73N5O14/c1-65-56(63)54-40-48(46-10-6-44(7-11-46)42-61-14-18-67-22-26-71-30-34-75-35-31-72-27-23-68-19-15-61)38-52(59-54)50-4-3-5-51(58-50)53-39-49(41-55(60-53)57(64)66-2)47-12-8-45(9-13-47)43-62-16-20-69-24-28-73-32-36-76-37-33-74-29-25-70-21-17-62/h3-13,38-41H,14-37,42-43H2,1-2H3
InChIKeyUFZAGWMJOIHXRL-UHFFFAOYSA-N
MW1052.23 g/mol
LogP5.91
Rot. Bonds10

About methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate

methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate (PubChem CID 89324045) has the molecular formula C57H73N5O14 and a molecular weight of 1052.23 g/mol. Its IUPAC name is methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate
PubChem CID89324045
Molecular FormulaC57H73N5O14
Molecular Weight1052.23 g/mol
Exact Mass1051.52
IUPAC Namemethyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(CN3CCOCCOCCOCCOCCOCC3)cc2)cc(-c2cccc(-c3cc(-c4ccc(CN5CCOCCOCCOCCOCCOCC5)cc4)cc(C(=O)OC)n3)n2)n1
InChIInChI=1S/C57H73N5O14/c1-65-56(63)54-40-48(46-10-6-44(7-11-46)42-61-14-18-67-22-26-71-30-34-75-35-31-72-27-23-68-19-15-61)38-52(59-54)50-4-3-5-51(58-50)53-39-49(41-55(60-53)57(64)66-2)47-12-8-45(9-13-47)43-62-16-20-69-24-28-73-32-36-76-37-33-74-29-25-70-21-17-62/h3-13,38-41H,14-37,42-43H2,1-2H3
InChIKeyUFZAGWMJOIHXRL-UHFFFAOYSA-N
XLogP5.91
TPSA190.05 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.23
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate (CID 89324045) is methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc(CN3CCOCCOCCOCCOCCOCC3)cc2)cc(-c2cccc(-c3cc(-c4ccc(CN5CCOCCOCCOCCOCCOCC5)cc4)cc(C(=O)OC)n3)n2)n1.
What is the InChIKey of methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is UFZAGWMJOIHXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73N5O14/c1-65-56(63)54-40-48(46-10-6-44(7-11-46)42-61-14-18-67-22-26-71-30-34-75-35-31-72-27-23-68-19-15-61)38-52(59-54)50-4-3-5-51(58-50)53-39-49(41-55(60-53)57(64)66-2)47-12-8-45(9-13-47)43-62-16-20-69-24-28-73-32-36-76-37-33-74-29-25-70-21-17-62/h3-13,38-41H,14-37,42-43H2,1-2H3.
What are the key properties of methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate?
methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 1052.23 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[6-methoxycarbonyl-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]-2-pyridinyl]-2-pyridinyl]-4-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 89324045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).