methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

C62H60N8O8 — CID 153457522

IUPACmethyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESC=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)C3C
InChIInChI=1S/C62H60N8O8/c1-9-41-27-43-28-52-44(10-2)35(3)47(67-52)30-48-36(4)45(19-20-55(71)76-8)58(68-48)57-59-56(37(5)49(69-59)31-50(41)65-43)61(72)70(62(57)73)33-40-15-11-13-38(25-40)17-18-39-14-12-16-42(26-39)66-60-46-29-53(77-23-21-74-6)54(78-24-22-75-7)32-51(46)63-34-64-60/h10-16,25-32,34,36,45,68-69H,2,9,19-24,33H2,1,3-8H3,(H,63,64,66)/b48-30-,50-31-,52-28-,58-57+/t36?,45-/m0/s1
InChIKeyIZOMXDJIERESEW-MZQKASGHSA-N
MW1045.21 g/mol
LogP11.19
Rot. Bonds17

About methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (PubChem CID 153457522) has the molecular formula C62H60N8O8 and a molecular weight of 1045.21 g/mol. Its IUPAC name is methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
PubChem CID153457522
Molecular FormulaC62H60N8O8
Molecular Weight1045.21 g/mol
Exact Mass1044.45
IUPAC Namemethyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESC=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)C3C
InChIInChI=1S/C62H60N8O8/c1-9-41-27-43-28-52-44(10-2)35(3)47(67-52)30-48-36(4)45(19-20-55(71)76-8)58(68-48)57-59-56(37(5)49(69-59)31-50(41)65-43)61(72)70(62(57)73)33-40-15-11-13-38(25-40)17-18-39-14-12-16-42(26-39)66-60-46-29-53(77-23-21-74-6)54(78-24-22-75-7)32-51(46)63-34-64-60/h10-16,25-32,34,36,45,68-69H,2,9,19-24,33H2,1,3-8H3,(H,63,64,66)/b48-30-,50-31-,52-28-,58-57+/t36?,45-/m0/s1
InChIKeyIZOMXDJIERESEW-MZQKASGHSA-N
XLogP11.19
TPSA195.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.21
LogP ≤ 511.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (CID 153457522) is methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)C3C.
What is the InChIKey of methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The InChIKey is IZOMXDJIERESEW-MZQKASGHSA-N. The full InChI is InChI=1S/C62H60N8O8/c1-9-41-27-43-28-52-44(10-2)35(3)47(67-52)30-48-36(4)45(19-20-55(71)76-8)58(68-48)57-59-56(37(5)49(69-59)31-50(41)65-43)61(72)70(62(57)73)33-40-15-11-13-38(25-40)17-18-39-14-12-16-42(26-39)66-60-46-29-53(77-23-21-74-6)54(78-24-22-75-7)32-51(46)63-34-64-60/h10-16,25-32,34,36,45,68-69H,2,9,19-24,33H2,1,3-8H3,(H,63,64,66)/b48-30-,50-31-,52-28-,58-57+/t36?,45-/m0/s1.
What are the key properties of methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate has a molecular weight of 1045.21 g/mol, XLogP of 11.19, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-ethenyl-12-ethyl-18,22,27-trimethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is sourced from PubChem (CID 153457522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).