N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide

C136H147N17O18 — CID 162665396

IUPACN,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NC(CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)(CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H]3C
InChIInChI=1S/C136H147N17O18/c1-14-16-17-18-51-165-90(7)129-88(5)111-74-110-87(4)104(131(151-110)108-70-118(154)130-89(6)112(152-132(108)130)75-116-103(15-2)86(3)109(149-116)76-117(129)150-111)43-44-128(158)153-136(48-45-125(155)137-80-97-31-19-25-91(64-97)37-40-94-28-22-34-100(67-94)146-133-105-71-119(166-58-52-159-8)122(169-61-55-162-11)77-113(105)140-83-143-133,49-46-126(156)138-81-98-32-20-26-92(65-98)38-41-95-29-23-35-101(68-95)147-134-106-72-120(167-59-53-160-9)123(170-62-56-163-12)78-114(106)141-84-144-134)50-47-127(157)139-82-99-33-21-27-93(66-99)39-42-96-30-24-36-102(69-96)148-135-107-73-121(168-60-54-161-10)124(171-63-57-164-13)79-115(107)142-85-145-135/h19-36,64-69,71-79,83-85,87,90,104,150,152H,14-18,43-63,70,80-82H2,1-13H3,(H,137,155)(H,138,156)(H,139,157)(H,153,158)(H,140,143,146)(H,141,144,147)(H,142,145,148)/b109-76-,110-74-,111-74-,112-75-,116-75-,117-76-,131-108-/t87-,90?,104-/m0/s1
InChIKeySUNOXLRZAZUSKS-OPZWSNDBSA-N
MW2307.77 g/mol
LogP22.89
Rot. Bonds57

About N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide

N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide (PubChem CID 162665396) has the molecular formula C136H147N17O18 and a molecular weight of 2307.77 g/mol. Its IUPAC name is N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide.

Molecular Properties

Compound NameN,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide
PubChem CID162665396
Molecular FormulaC136H147N17O18
Molecular Weight2307.77 g/mol
Exact Mass2306.11
IUPAC NameN,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NC(CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)(CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H]3C
InChIInChI=1S/C136H147N17O18/c1-14-16-17-18-51-165-90(7)129-88(5)111-74-110-87(4)104(131(151-110)108-70-118(154)130-89(6)112(152-132(108)130)75-116-103(15-2)86(3)109(149-116)76-117(129)150-111)43-44-128(158)153-136(48-45-125(155)137-80-97-31-19-25-91(64-97)37-40-94-28-22-34-100(67-94)146-133-105-71-119(166-58-52-159-8)122(169-61-55-162-11)77-113(105)140-83-143-133,49-46-126(156)138-81-98-32-20-26-92(65-98)38-41-95-29-23-35-101(68-95)147-134-106-72-120(167-59-53-160-9)123(170-62-56-163-12)78-114(106)141-84-144-134)50-47-127(157)139-82-99-33-21-27-93(66-99)39-42-96-30-24-36-102(69-96)148-135-107-73-121(168-60-54-161-10)124(171-63-57-164-13)79-115(107)142-85-145-135/h19-36,64-69,71-79,83-85,87,90,104,150,152H,14-18,43-63,70,80-82H2,1-13H3,(H,137,155)(H,138,156)(H,139,157)(H,153,158)(H,140,143,146)(H,141,144,147)(H,142,145,148)/b109-76-,110-74-,111-74-,112-75-,116-75-,117-76-,131-108-/t87-,90?,104-/m0/s1
InChIKeySUNOXLRZAZUSKS-OPZWSNDBSA-N
XLogP22.89
TPSA424.25 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds57
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002307.77
LogP ≤ 522.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide?
The IUPAC name of N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide (CID 162665396) is N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide.
What is the SMILES notation for N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide?
The canonical SMILES for N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide is CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NC(CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)(CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)CCC(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H]3C.
What is the InChIKey of N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide?
The InChIKey is SUNOXLRZAZUSKS-OPZWSNDBSA-N. The full InChI is InChI=1S/C136H147N17O18/c1-14-16-17-18-51-165-90(7)129-88(5)111-74-110-87(4)104(131(151-110)108-70-118(154)130-89(6)112(152-132(108)130)75-116-103(15-2)86(3)109(149-116)76-117(129)150-111)43-44-128(158)153-136(48-45-125(155)137-80-97-31-19-25-91(64-97)37-40-94-28-22-34-100(67-94)146-133-105-71-119(166-58-52-159-8)122(169-61-55-162-11)77-113(105)140-83-143-133,49-46-126(156)138-81-98-32-20-26-92(65-98)38-41-95-29-23-35-101(68-95)147-134-106-72-120(167-59-53-160-9)123(170-62-56-163-12)78-114(106)141-84-144-134)50-47-127(157)139-82-99-33-21-27-93(66-99)39-42-96-30-24-36-102(69-96)148-135-107-73-121(168-60-54-161-10)124(171-63-57-164-13)79-115(107)142-85-145-135/h19-36,64-69,71-79,83-85,87,90,104,150,152H,14-18,43-63,70,80-82H2,1-13H3,(H,137,155)(H,138,156)(H,139,157)(H,153,158)(H,140,143,146)(H,141,144,147)(H,142,145,148)/b109-76-,110-74-,111-74-,112-75-,116-75-,117-76-,131-108-/t87-,90?,104-/m0/s1.
What are the key properties of N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide?
N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide has a molecular weight of 2307.77 g/mol, XLogP of 22.89, 57 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-4-[3-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methylamino]-3-oxopropyl]-4-[3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]heptanediamide is sourced from PubChem (CID 162665396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).