methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate

C75H102N6O18 — CID 154596913

IUPACmethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate
SMILESCOCCOCCOCCOc1cc(C)c(-c2cc(CN3CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CC3)nc(C(=O)OC)c2)c(C)c1
InChIInChI=1S/C75H102N6O18/c1-52-37-64(97-34-31-94-28-25-91-22-19-85-7)38-53(2)70(52)58-43-61(76-67(46-58)73(82)88-10)49-79-13-15-80(50-62-44-59(47-68(77-62)74(83)89-11)71-54(3)39-65(40-55(71)4)98-35-32-95-29-26-92-23-20-86-8)17-18-81(16-14-79)51-63-45-60(48-69(78-63)75(84)90-12)72-56(5)41-66(42-57(72)6)99-36-33-96-30-27-93-24-21-87-9/h37-48H,13-36,49-51H2,1-12H3
InChIKeyMMUMCTIHAVDHOW-UHFFFAOYSA-N
MW1375.66 g/mol
LogP9.08
Rot. Bonds42

About methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate

methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate (PubChem CID 154596913) has the molecular formula C75H102N6O18 and a molecular weight of 1375.66 g/mol. Its IUPAC name is methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate
PubChem CID154596913
Molecular FormulaC75H102N6O18
Molecular Weight1375.66 g/mol
Exact Mass1374.73
IUPAC Namemethyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate
SMILESCOCCOCCOCCOc1cc(C)c(-c2cc(CN3CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CC3)nc(C(=O)OC)c2)c(C)c1
InChIInChI=1S/C75H102N6O18/c1-52-37-64(97-34-31-94-28-25-91-22-19-85-7)38-53(2)70(52)58-43-61(76-67(46-58)73(82)88-10)49-79-13-15-80(50-62-44-59(47-68(77-62)74(83)89-11)71-54(3)39-65(40-55(71)4)98-35-32-95-29-26-92-23-20-86-8)17-18-81(16-14-79)51-63-45-60(48-69(78-63)75(84)90-12)72-56(5)41-66(42-57(72)6)99-36-33-96-30-27-93-24-21-87-9/h37-48H,13-36,49-51H2,1-12H3
InChIKeyMMUMCTIHAVDHOW-UHFFFAOYSA-N
XLogP9.08
TPSA238.05 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.66
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate (CID 154596913) is methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate is COCCOCCOCCOc1cc(C)c(-c2cc(CN3CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CCN(Cc4cc(-c5c(C)cc(OCCOCCOCCOC)cc5C)cc(C(=O)OC)n4)CC3)nc(C(=O)OC)c2)c(C)c1.
What is the InChIKey of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate?
The InChIKey is MMUMCTIHAVDHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H102N6O18/c1-52-37-64(97-34-31-94-28-25-91-22-19-85-7)38-53(2)70(52)58-43-61(76-67(46-58)73(82)88-10)49-79-13-15-80(50-62-44-59(47-68(77-62)74(83)89-11)71-54(3)39-65(40-55(71)4)98-35-32-95-29-26-92-23-20-86-8)17-18-81(16-14-79)51-63-45-60(48-69(78-63)75(84)90-12)72-56(5)41-66(42-57(72)6)99-36-33-96-30-27-93-24-21-87-9/h37-48H,13-36,49-51H2,1-12H3.
What are the key properties of methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate?
methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate has a molecular weight of 1375.66 g/mol, XLogP of 9.08, 42 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 154596913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).