methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate

C63H67N7O8 — CID 162648895

IUPACmethyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate
SMILESCCC1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1C)c(C(C)OCc1cccc(C#Cc2cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c2)c1)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)CC(=O)c4c3C
InChIInChI=1S/C63H67N7O8/c1-10-44-35(2)48-31-54-59(37(4)50(68-54)29-49-36(3)45(19-20-58(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)78-33-42-15-11-13-40(25-42)17-18-41-14-12-16-43(26-41)66-63-46-28-56(76-23-21-73-7)57(77-24-22-74-8)32-52(46)64-34-65-63/h11-16,25-26,28-32,34-36,39,44-45,68,70H,10,19-24,27,33H2,1-9H3,(H,64,65,66)/b48-31-,49-29-,50-29-,51-30-,53-30-,54-31-,61-47-/t35?,36-,39?,44?,45-/m0/s1
InChIKeyBFJJIIDMKVWXSP-HBDZGRTPSA-N
MW1050.27 g/mol
LogP12.22
Rot. Bonds18

About methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate

methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate (PubChem CID 162648895) has the molecular formula C63H67N7O8 and a molecular weight of 1050.27 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate
PubChem CID162648895
Molecular FormulaC63H67N7O8
Molecular Weight1050.27 g/mol
Exact Mass1049.51
IUPAC Namemethyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate
SMILESCCC1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1C)c(C(C)OCc1cccc(C#Cc2cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c2)c1)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)CC(=O)c4c3C
InChIInChI=1S/C63H67N7O8/c1-10-44-35(2)48-31-54-59(37(4)50(68-54)29-49-36(3)45(19-20-58(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)78-33-42-15-11-13-40(25-42)17-18-41-14-12-16-43(26-41)66-63-46-28-56(76-23-21-73-7)57(77-24-22-74-8)32-52(46)64-34-65-63/h11-16,25-26,28-32,34-36,39,44-45,68,70H,10,19-24,27,33H2,1-9H3,(H,64,65,66)/b48-31-,49-29-,50-29-,51-30-,53-30-,54-31-,61-47-/t35?,36-,39?,44?,45-/m0/s1
InChIKeyBFJJIIDMKVWXSP-HBDZGRTPSA-N
XLogP12.22
TPSA184.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.27
LogP ≤ 512.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate with MolForge

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Related Compounds

2-[4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 73335400
2-[4-(3-Ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate
CID 73335094
3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid
CID 162671353
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
2-[7-[2-[2-(3-Benzoylphenyl)propanoyloxy]ethoxy]-4-(3-ethynylanilino)quinazolin-6-yl]oxyethyl 2-(3-benzoylphenyl)propanoate
CID 73335503
Benzeneacetic acid, I+/--methyl-4-(2-methylpropyl)-, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]ethyl ester
CID 73335194
methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-13-ethyl-8-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 162644553
methyl (17S,18S)-20-[2-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-2-oxoethyl]-12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 162648388
methyl 3-[(2S,3S)-18-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 162651052
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]propanoic acid
CID 162651301
methyl 3-[(21S,22S)-16-[1-[[3-[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 162656037
3-[(21S,22S)-16-[1-[[3-[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]propanoic acid
CID 162656884

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate?
The IUPAC name of methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate (CID 162648895) is methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate.
What is the SMILES notation for methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate?
The canonical SMILES for methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate is CCC1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1C)c(C(C)OCc1cccc(C#Cc2cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c2)c1)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)CC(=O)c4c3C.
What is the InChIKey of methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate?
The InChIKey is BFJJIIDMKVWXSP-HBDZGRTPSA-N. The full InChI is InChI=1S/C63H67N7O8/c1-10-44-35(2)48-31-54-59(37(4)50(68-54)29-49-36(3)45(19-20-58(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)78-33-42-15-11-13-40(25-42)17-18-41-14-12-16-43(26-41)66-63-46-28-56(76-23-21-73-7)57(77-24-22-74-8)32-52(46)64-34-65-63/h11-16,25-26,28-32,34-36,39,44-45,68,70H,10,19-24,27,33H2,1-9H3,(H,64,65,66)/b48-31-,49-29-,50-29-,51-30-,53-30-,54-31-,61-47-/t35?,36-,39?,44?,45-/m0/s1.
What are the key properties of methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate?
methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate has a molecular weight of 1050.27 g/mol, XLogP of 12.22, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoate is sourced from PubChem (CID 162648895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).