methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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

C70H70N8O8 — CID 162659987

About methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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 162659987) has the molecular formula C70H70N8O8 and a molecular weight of 1151.38 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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 Name: methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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: 162659987
• Molecular Formula: C70H70N8O8
• Molecular Weight: 1151.38 g/mol
• Exact Mass: 1150.53
• IUPAC Name: methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)NCc6ccc(C#Cc7cccc(Nc8ncnc9cc(OCCOC)c(OCCOC)cc89)c7)cc6)cc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C70H70N8O8/c1-10-49-39(3)54-34-58-50(11-2)40(4)65(77-58)64(66-41(5)51(25-26-62(80)84-9)67(78-66)53-32-59(79)63-42(6)55(76-68(53)63)35-57(49)75-54)46-21-23-47(24-22-46)70(81)71-37-45-19-16-43(17-20-45)15-18-44-13-12-14-48(31-44)74-69-52-33-60(85-29-27-82-7)61(86-30-28-83-8)36-56(52)72-38-73-69/h12-14,16-17,19-24,31,33-36,38,41,51,78-79H,10-11,25-30,32,37H2,1-9H3,(H,71,81)(H,72,73,74)/b57-35-,58-34-,66-64-,67-53-/t41-,51-/m0/s1
• InChIKey: JOAPNRCQKFBVGF-SMLIXLEZSA-N
• XLogP: 12.62
• TPSA: 199.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.38
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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 162659987) is methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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(/c5ccc(C(=O)NCc6ccc(C#Cc7cccc(Nc8ncnc9cc(OCCOC)c(OCCOC)cc89)c7)cc6)cc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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 JOAPNRCQKFBVGF-SMLIXLEZSA-N. The full InChI is InChI=1S/C70H70N8O8/c1-10-49-39(3)54-34-58-50(11-2)40(4)65(77-58)64(66-41(5)51(25-26-62(80)84-9)67(78-66)53-32-59(79)63-42(6)55(76-68(53)63)35-57(49)75-54)46-21-23-47(24-22-46)70(81)71-37-45-19-16-43(17-20-45)15-18-44-13-12-14-48(31-44)74-69-52-33-60(85-29-27-82-7)61(86-30-28-83-8)36-56(52)72-38-73-69/h12-14,16-17,19-24,31,33-36,38,41,51,78-79H,10-11,25-30,32,37H2,1-9H3,(H,71,81)(H,72,73,74)/b57-35-,58-34-,66-64-,67-53-/t41-,51-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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 1151.38 g/mol, XLogP of 12.62, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-19-[4-[[4-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylcarbamoyl]phenyl]-11,16-diethyl-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 162659987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).