N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide

C68H76N8O7 — CID 162662279

IUPACN-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide
SMILESCCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCc2cccc(C#Cc5cccc(Nc6ncnc7cc(OCCOC)c(OCCOC)cc67)c5)c2)C4=N3)C(CC)=C1C
InChIInChI=1S/C68H76N8O7/c1-10-12-13-14-25-81-44(7)64-42(5)55-34-54-41(4)50(66(75-54)52-32-60(77)65-43(6)56(76-67(52)65)35-58-49(11-2)40(3)53(73-58)36-59(64)74-55)23-24-63(78)69-38-47-19-15-17-45(30-47)21-22-46-18-16-20-48(31-46)72-68-51-33-61(82-28-26-79-8)62(83-29-27-80-9)37-57(51)70-39-71-68/h15-20,30-31,33-37,39,41,44,50,75,77H,10-14,23-29,32,38H2,1-9H3,(H,69,78)(H,70,71,72)/b54-34-,58-35-,59-36-,66-52-/t41-,44?,50-/m0/s1
InChIKeyWHIRUCFJSJVPIN-AYVHJXIHSA-N
MW1117.40 g/mol
LogP12.88
Rot. Bonds23

About N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide

N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide (PubChem CID 162662279) has the molecular formula C68H76N8O7 and a molecular weight of 1117.40 g/mol. Its IUPAC name is N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide.

Molecular Properties

Compound NameN-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide
PubChem CID162662279
Molecular FormulaC68H76N8O7
Molecular Weight1117.40 g/mol
Exact Mass1116.58
IUPAC NameN-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide
SMILESCCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCc2cccc(C#Cc5cccc(Nc6ncnc7cc(OCCOC)c(OCCOC)cc67)c5)c2)C4=N3)C(CC)=C1C
InChIInChI=1S/C68H76N8O7/c1-10-12-13-14-25-81-44(7)64-42(5)55-34-54-41(4)50(66(75-54)52-32-60(77)65-43(6)56(76-67(52)65)35-58-49(11-2)40(3)53(73-58)36-59(64)74-55)23-24-63(78)69-38-47-19-15-17-45(30-47)21-22-46-18-16-20-48(31-46)72-68-51-33-61(82-28-26-79-8)62(83-29-27-80-9)37-57(51)70-39-71-68/h15-20,30-31,33-37,39,41,44,50,75,77H,10-14,23-29,32,38H2,1-9H3,(H,69,78)(H,70,71,72)/b54-34-,58-35-,59-36-,66-52-/t41-,44?,50-/m0/s1
InChIKeyWHIRUCFJSJVPIN-AYVHJXIHSA-N
XLogP12.88
TPSA182.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.40
LogP ≤ 512.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide?
The IUPAC name of N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide (CID 162662279) is N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide.
What is the SMILES notation for N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide?
The canonical SMILES for N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide is CCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCc2cccc(C#Cc5cccc(Nc6ncnc7cc(OCCOC)c(OCCOC)cc67)c5)c2)C4=N3)C(CC)=C1C.
What is the InChIKey of N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide?
The InChIKey is WHIRUCFJSJVPIN-AYVHJXIHSA-N. The full InChI is InChI=1S/C68H76N8O7/c1-10-12-13-14-25-81-44(7)64-42(5)55-34-54-41(4)50(66(75-54)52-32-60(77)65-43(6)56(76-67(52)65)35-58-49(11-2)40(3)53(73-58)36-59(64)74-55)23-24-63(78)69-38-47-19-15-17-45(30-47)21-22-46-18-16-20-48(31-46)72-68-51-33-61(82-28-26-79-8)62(83-29-27-80-9)37-57(51)70-39-71-68/h15-20,30-31,33-37,39,41,44,50,75,77H,10-14,23-29,32,38H2,1-9H3,(H,69,78)(H,70,71,72)/b54-34-,58-35-,59-36-,66-52-/t41-,44?,50-/m0/s1.
What are the key properties of N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide?
N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide has a molecular weight of 1117.40 g/mol, XLogP of 12.88, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-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]propanamide is sourced from PubChem (CID 162662279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).