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]-N-[(3-iodophenyl)methyl]propanamide

C69H69IN8O7 — CID 155562116

About 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]-N-[(3-iodophenyl)methyl]propanamide

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]-N-[(3-iodophenyl)methyl]propanamide (PubChem CID 155562116) has the molecular formula C69H69IN8O7 and a molecular weight of 1249.26 g/mol. Its IUPAC name is 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]-N-[(3-iodophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 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]-N-[(3-iodophenyl)methyl]propanamide
• PubChem CID: 155562116
• Molecular Formula: C69H69IN8O7
• Molecular Weight: 1249.26 g/mol
• Exact Mass: 1248.43
• IUPAC Name: 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]-N-[(3-iodophenyl)methyl]propanamide
• SMILES: 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)OCc2cccc(C#Cc6cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c6)c2)=C5C)[C@@H](C)[C@@H]4CCC(=O)NCc2cccc(I)c2)C3=N1
• InChI: InChI=1S/C69H69IN8O7/c1-9-50-39(2)54-34-60-65(43(6)85-37-47-16-10-13-44(27-47)19-20-45-14-12-18-49(29-45)74-69-52-31-62(83-25-23-81-7)63(84-26-24-82-8)35-58(52)72-38-73-69)41(4)56(76-60)32-55-40(3)51(21-22-64(80)71-36-46-15-11-17-48(70)28-46)67(77-55)53-30-61(79)66-42(5)57(78-68(53)66)33-59(50)75-54/h10-18,27-29,31-35,38,40,43,51,77,79H,9,21-26,30,36-37H2,1-8H3,(H,71,80)(H,72,73,74)/b55-32-,59-33-,60-34-,67-53-/t40-,43?,51-/m0/s1
• InChIKey: MPWIEBQWRIBAFC-DDHZPCHGSA-N
• XLogP: 13.10
• TPSA: 182.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.26
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-N-[(3-iodophenyl)methyl]propanamide?

The IUPAC name of 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]-N-[(3-iodophenyl)methyl]propanamide (CID 155562116) is 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]-N-[(3-iodophenyl)methyl]propanamide.

What is the SMILES notation for 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]-N-[(3-iodophenyl)methyl]propanamide?

The canonical SMILES for 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]-N-[(3-iodophenyl)methyl]propanamide 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)OCc2cccc(C#Cc6cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c6)c2)=C5C)[C@@H](C)[C@@H]4CCC(=O)NCc2cccc(I)c2)C3=N1.

What is the InChIKey of 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]-N-[(3-iodophenyl)methyl]propanamide?

The InChIKey is MPWIEBQWRIBAFC-DDHZPCHGSA-N. The full InChI is InChI=1S/C69H69IN8O7/c1-9-50-39(2)54-34-60-65(43(6)85-37-47-16-10-13-44(27-47)19-20-45-14-12-18-49(29-45)74-69-52-31-62(83-25-23-81-7)63(84-26-24-82-8)35-58(52)72-38-73-69)41(4)56(76-60)32-55-40(3)51(21-22-64(80)71-36-46-15-11-17-48(70)28-46)67(77-55)53-30-61(79)66-42(5)57(78-68(53)66)33-59(50)75-54/h10-18,27-29,31-35,38,40,43,51,77,79H,9,21-26,30,36-37H2,1-8H3,(H,71,80)(H,72,73,74)/b55-32-,59-33-,60-34-,67-53-/t40-,43?,51-/m0/s1.

What are the key properties of 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]-N-[(3-iodophenyl)methyl]propanamide?

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]-N-[(3-iodophenyl)methyl]propanamide has a molecular weight of 1249.26 g/mol, XLogP of 13.10, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[(3-iodophenyl)methyl]propanamide is sourced from PubChem (CID 155562116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).