methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C63H65N7O8 — CID 137294095

IUPACmethyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
SMILESCCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)OCc2ccc(C#Cc6cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c6)cc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
InChIInChI=1S/C63H65N7O8/c1-10-44-35(2)48-31-54-59(37(4)50(68-54)29-49-36(3)45(20-21-58(72)75-9)61(69-49)47-27-55(71)60-38(5)51(70-62(47)60)30-53(44)67-48)39(6)78-33-42-18-15-40(16-19-42)14-17-41-12-11-13-43(26-41)66-63-46-28-56(76-24-22-73-7)57(77-25-23-74-8)32-52(46)64-34-65-63/h11-13,15-16,18-19,26,28-32,34,36,39,45,69,71H,10,20-25,27,33H2,1-9H3,(H,64,65,66)/b49-29-,53-30-,54-31-,61-47-/t36-,39?,45-/m0/s1
InChIKeyXEUILMXRDDHLNP-OWWMDXHLSA-N
MW1048.25 g/mol
LogP11.35
Rot. Bonds18

About methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 137294095) has the molecular formula C63H65N7O8 and a molecular weight of 1048.25 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
PubChem CID137294095
Molecular FormulaC63H65N7O8
Molecular Weight1048.25 g/mol
Exact Mass1047.49
IUPAC Namemethyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
SMILESCCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)OCc2ccc(C#Cc6cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c6)cc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
InChIInChI=1S/C63H65N7O8/c1-10-44-35(2)48-31-54-59(37(4)50(68-54)29-49-36(3)45(20-21-58(72)75-9)61(69-49)47-27-55(71)60-38(5)51(70-62(47)60)30-53(44)67-48)39(6)78-33-42-18-15-40(16-19-42)14-17-41-12-11-13-43(26-41)66-63-46-28-56(76-24-22-73-7)57(77-25-23-74-8)32-52(46)64-34-65-63/h11-13,15-16,18-19,26,28-32,34,36,39,45,69,71H,10,20-25,27,33H2,1-9H3,(H,64,65,66)/b49-29-,53-30-,54-31-,61-47-/t36-,39?,45-/m0/s1
InChIKeyXEUILMXRDDHLNP-OWWMDXHLSA-N
XLogP11.35
TPSA179.60 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.25
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The IUPAC name of methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 137294095) is methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.
What is the SMILES notation for methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The canonical SMILES for methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)OCc2ccc(C#Cc6cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c6)cc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.
What is the InChIKey of methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The InChIKey is XEUILMXRDDHLNP-OWWMDXHLSA-N. The full InChI is InChI=1S/C63H65N7O8/c1-10-44-35(2)48-31-54-59(37(4)50(68-54)29-49-36(3)45(20-21-58(72)75-9)61(69-49)47-27-55(71)60-38(5)51(70-62(47)60)30-53(44)67-48)39(6)78-33-42-18-15-40(16-19-42)14-17-41-12-11-13-43(26-41)66-63-46-28-56(76-24-22-73-7)57(77-25-23-74-8)32-52(46)64-34-65-63/h11-13,15-16,18-19,26,28-32,34,36,39,45,69,71H,10,20-25,27,33H2,1-9H3,(H,64,65,66)/b49-29-,53-30-,54-31-,61-47-/t36-,39?,45-/m0/s1.
What are the key properties of methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 1048.25 g/mol, XLogP of 11.35, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(21S,22S)-16-[1-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 137294095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).