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

C73H98N6O18 — CID 154596912

IUPACmethyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCOCCOCCOCCOc1ccc(-c2cc(CN3CCN(Cc4cc(-c5ccc(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/C73H98N6O18/c1-52-39-62(95-36-33-92-30-27-89-24-21-83-5)11-13-65(52)56-43-59(74-67(46-56)71(80)86-8)49-77-15-16-78(50-60-44-57(47-68(75-60)72(81)87-9)66-14-12-63(40-53(66)2)96-37-34-93-31-28-90-25-22-84-6)18-20-79(19-17-77)51-61-45-58(48-69(76-61)73(82)88-10)70-54(3)41-64(42-55(70)4)97-38-35-94-32-29-91-26-23-85-7/h11-14,39-48H,15-38,49-51H2,1-10H3
InChIKeyCAMXDZZPVCIKMN-UHFFFAOYSA-N
MW1347.61 g/mol
LogP8.46
Rot. Bonds42

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

methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 154596912) has the molecular formula C73H98N6O18 and a molecular weight of 1347.61 g/mol. Its IUPAC name is methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
PubChem CID154596912
Molecular FormulaC73H98N6O18
Molecular Weight1347.61 g/mol
Exact Mass1346.69
IUPAC Namemethyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCOCCOCCOCCOc1ccc(-c2cc(CN3CCN(Cc4cc(-c5ccc(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/C73H98N6O18/c1-52-39-62(95-36-33-92-30-27-89-24-21-83-5)11-13-65(52)56-43-59(74-67(46-56)71(80)86-8)49-77-15-16-78(50-60-44-57(47-68(75-60)72(81)87-9)66-14-12-63(40-53(66)2)96-37-34-93-31-28-90-25-22-84-6)18-20-79(19-17-77)51-61-45-58(48-69(76-61)73(82)88-10)70-54(3)41-64(42-55(70)4)97-38-35-94-32-29-91-26-23-85-7/h11-14,39-48H,15-38,49-51H2,1-10H3
InChIKeyCAMXDZZPVCIKMN-UHFFFAOYSA-N
XLogP8.46
TPSA238.05 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.61
LogP ≤ 58.46
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-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 154596912) is methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is COCCOCCOCCOc1ccc(-c2cc(CN3CCN(Cc4cc(-c5ccc(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-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?
The InChIKey is CAMXDZZPVCIKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H98N6O18/c1-52-39-62(95-36-33-92-30-27-89-24-21-83-5)11-13-65(52)56-43-59(74-67(46-56)71(80)86-8)49-77-15-16-78(50-60-44-57(47-68(75-60)72(81)87-9)66-14-12-63(40-53(66)2)96-37-34-93-31-28-90-25-22-84-6)18-20-79(19-17-77)51-61-45-58(48-69(76-61)73(82)88-10)70-54(3)41-64(42-55(70)4)97-38-35-94-32-29-91-26-23-85-7/h11-14,39-48H,15-38,49-51H2,1-10H3.
What are the key properties of methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?
methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1347.61 g/mol, XLogP of 8.46, 42 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,6-dimethylphenyl]-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 154596912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).