methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate

C63H64N8O8 — CID 162677007

IUPACmethyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4C(=O)N(Cc5cccc(C#Cc6cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c6)c5)C(=O)/C(=C5/N=C(/C=2)[C@@H](C)[C@@H]5CCC(=O)OC)C4N3)C(CC)=C1C
InChIInChI=1S/C63H64N8O8/c1-10-43-35(3)47-29-49-37(5)45(20-21-56(72)77-9)59(69-49)58-60-57(38(6)50(70-60)31-53-44(11-2)36(4)48(68-53)30-52(43)67-47)62(73)71(63(58)74)33-41-16-12-14-39(26-41)18-19-40-15-13-17-42(27-40)66-61-46-28-54(78-24-22-75-7)55(79-25-23-76-8)32-51(46)64-34-65-61/h10,12-17,26-32,34,37,45,57,60,67,70H,1,11,20-25,33H2,2-9H3,(H,64,65,66)/b47-29-,52-30-,53-31-,59-58+/t37-,45-,57?,60?/m0/s1
InChIKeyTWKIOBKDXWODEV-XKYKQIAQSA-N
MW1061.25 g/mol
LogP8.09
Rot. Bonds17

About methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate

methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate (PubChem CID 162677007) has the molecular formula C63H64N8O8 and a molecular weight of 1061.25 g/mol. Its IUPAC name is methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate
PubChem CID162677007
Molecular FormulaC63H64N8O8
Molecular Weight1061.25 g/mol
Exact Mass1060.48
IUPAC Namemethyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4C(=O)N(Cc5cccc(C#Cc6cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c6)c5)C(=O)/C(=C5/N=C(/C=2)[C@@H](C)[C@@H]5CCC(=O)OC)C4N3)C(CC)=C1C
InChIInChI=1S/C63H64N8O8/c1-10-43-35(3)47-29-49-37(5)45(20-21-56(72)77-9)59(69-49)58-60-57(38(6)50(70-60)31-53-44(11-2)36(4)48(68-53)30-52(43)67-47)62(73)71(63(58)74)33-41-16-12-14-39(26-41)18-19-40-15-13-17-42(27-40)66-61-46-28-54(78-24-22-75-7)55(79-25-23-76-8)32-51(46)64-34-65-61/h10,12-17,26-32,34,37,45,57,60,67,70H,1,11,20-25,33H2,2-9H3,(H,64,65,66)/b47-29-,52-30-,53-31-,59-58+/t37-,45-,57?,60?/m0/s1
InChIKeyTWKIOBKDXWODEV-XKYKQIAQSA-N
XLogP8.09
TPSA190.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.25
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate (CID 162677007) is methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate is C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4C(=O)N(Cc5cccc(C#Cc6cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c6)c5)C(=O)/C(=C5/N=C(/C=2)[C@@H](C)[C@@H]5CCC(=O)OC)C4N3)C(CC)=C1C.
What is the InChIKey of methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate?
The InChIKey is TWKIOBKDXWODEV-XKYKQIAQSA-N. The full InChI is InChI=1S/C63H64N8O8/c1-10-43-35(3)47-29-49-37(5)45(20-21-56(72)77-9)59(69-49)58-60-57(38(6)50(70-60)31-53-44(11-2)36(4)48(68-53)30-52(43)67-47)62(73)71(63(58)74)33-41-16-12-14-39(26-41)18-19-40-15-13-17-42(27-40)66-61-46-28-54(78-24-22-75-7)55(79-25-23-76-8)32-51(46)64-34-65-61/h10,12-17,26-32,34,37,45,57,60,67,70H,1,11,20-25,33H2,2-9H3,(H,64,65,66)/b47-29-,52-30-,53-31-,59-58+/t37-,45-,57?,60?/m0/s1.
What are the key properties of methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate?
methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate has a molecular weight of 1061.25 g/mol, XLogP of 8.09, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1E,10Z,15Z,19Z,22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,9(27),10,12,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate is sourced from PubChem (CID 162677007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).