methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate

C62H73N3O15 — CID 164569642

IUPACmethyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
SMILESCCc1c(-c2ccc(OCCOCCOCCOCCOCCOCCOc3ccc(C)c4nc(-c5oc6ccccc6c5C)cc(C(=O)OC)c34)cc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1ccc(O)cc1
InChIInChI=1S/C62H73N3O15/c1-11-46-49(39-63-57(53(46)43-17-21-44(66)22-18-43)65(59(68)79-61(4,5)6)60(69)80-62(7,8)9)42-19-23-45(24-20-42)76-36-34-74-32-30-72-28-26-71-27-29-73-31-33-75-35-37-77-52-25-16-40(2)55-54(52)48(58(67)70-10)38-50(64-55)56-41(3)47-14-12-13-15-51(47)78-56/h12-25,38-39,66H,11,26-37H2,1-10H3
InChIKeyGCWJREDCYQERBT-UHFFFAOYSA-N
MW1100.27 g/mol
LogP12.27
Rot. Bonds26

About methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate

methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate (PubChem CID 164569642) has the molecular formula C62H73N3O15 and a molecular weight of 1100.27 g/mol. Its IUPAC name is methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
PubChem CID164569642
Molecular FormulaC62H73N3O15
Molecular Weight1100.27 g/mol
Exact Mass1099.50
IUPAC Namemethyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
SMILESCCc1c(-c2ccc(OCCOCCOCCOCCOCCOCCOc3ccc(C)c4nc(-c5oc6ccccc6c5C)cc(C(=O)OC)c34)cc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1ccc(O)cc1
InChIInChI=1S/C62H73N3O15/c1-11-46-49(39-63-57(53(46)43-17-21-44(66)22-18-43)65(59(68)79-61(4,5)6)60(69)80-62(7,8)9)42-19-23-45(24-20-42)76-36-34-74-32-30-72-28-26-71-27-29-73-31-33-75-35-37-77-52-25-16-40(2)55-54(52)48(58(67)70-10)38-50(64-55)56-41(3)47-14-12-13-15-51(47)78-56/h12-25,38-39,66H,11,26-37H2,1-10H3
InChIKeyGCWJREDCYQERBT-UHFFFAOYSA-N
XLogP12.27
TPSA205.90 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.27
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate (CID 164569642) is methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate is CCc1c(-c2ccc(OCCOCCOCCOCCOCCOCCOc3ccc(C)c4nc(-c5oc6ccccc6c5C)cc(C(=O)OC)c34)cc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1ccc(O)cc1.
What is the InChIKey of methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The InChIKey is GCWJREDCYQERBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H73N3O15/c1-11-46-49(39-63-57(53(46)43-17-21-44(66)22-18-43)65(59(68)79-61(4,5)6)60(69)80-62(7,8)9)42-19-23-45(24-20-42)76-36-34-74-32-30-72-28-26-71-27-29-73-31-33-75-35-37-77-52-25-16-40(2)55-54(52)48(58(67)70-10)38-50(64-55)56-41(3)47-14-12-13-15-51(47)78-56/h12-25,38-39,66H,11,26-37H2,1-10H3.
What are the key properties of methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate has a molecular weight of 1100.27 g/mol, XLogP of 12.27, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-[2-[2-[2-[2-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 164569642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).