3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid

C62H65N7O8 — CID 162671353

IUPAC3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid
SMILESCCC1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1C)c(C(C)OCc1cccc(C#Cc2cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c2)c1)c6C)[C@@H](C)[C@@H]5CCC(=O)O)CC(=O)c4c3C
InChIInChI=1S/C62H65N7O8/c1-9-43-34(2)47-30-53-58(36(4)49(67-53)28-48-35(3)44(18-19-57(71)72)60(68-48)46-26-54(70)59-37(5)50(69-61(46)59)29-52(43)66-47)38(6)77-32-41-14-10-12-39(24-41)16-17-40-13-11-15-42(25-40)65-62-45-27-55(75-22-20-73-7)56(76-23-21-74-8)31-51(45)63-33-64-62/h10-15,24-25,27-31,33-35,38,43-44,67,69H,9,18-23,26,32H2,1-8H3,(H,71,72)(H,63,64,65)/b47-30-,48-28-,49-28-,50-29-,52-29-,53-30-,60-46-/t34?,35-,38?,43?,44-/m0/s1
InChIKeyMHCGQGMPPWBCPZ-BJDLMHIZSA-N
MW1036.24 g/mol
LogP12.13
Rot. Bonds18

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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid

3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid (PubChem CID 162671353) has the molecular formula C62H65N7O8 and a molecular weight of 1036.24 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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid.

Molecular Properties

Compound Name3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid
PubChem CID162671353
Molecular FormulaC62H65N7O8
Molecular Weight1036.24 g/mol
Exact Mass1035.49
IUPAC Name3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid
SMILESCCC1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1C)c(C(C)OCc1cccc(C#Cc2cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c2)c1)c6C)[C@@H](C)[C@@H]5CCC(=O)O)CC(=O)c4c3C
InChIInChI=1S/C62H65N7O8/c1-9-43-34(2)47-30-53-58(36(4)49(67-53)28-48-35(3)44(18-19-57(71)72)60(68-48)46-26-54(70)59-37(5)50(69-61(46)59)29-52(43)66-47)38(6)77-32-41-14-10-12-39(24-41)16-17-40-13-11-15-42(25-40)65-62-45-27-55(75-22-20-73-7)56(76-23-21-74-8)31-51(45)63-33-64-62/h10-15,24-25,27-31,33-35,38,43-44,67,69H,9,18-23,26,32H2,1-8H3,(H,71,72)(H,63,64,65)/b47-30-,48-28-,49-28-,50-29-,52-29-,53-30-,60-46-/t34?,35-,38?,43?,44-/m0/s1
InChIKeyMHCGQGMPPWBCPZ-BJDLMHIZSA-N
XLogP12.13
TPSA195.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.24
LogP ≤ 512.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid with MolForge

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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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid?
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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid (CID 162671353) 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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid.
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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid?
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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid is CCC1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1C)c(C(C)OCc1cccc(C#Cc2cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c2)c1)c6C)[C@@H](C)[C@@H]5CCC(=O)O)CC(=O)c4c3C.
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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid?
The InChIKey is MHCGQGMPPWBCPZ-BJDLMHIZSA-N. The full InChI is InChI=1S/C62H65N7O8/c1-9-43-34(2)47-30-53-58(36(4)49(67-53)28-48-35(3)44(18-19-57(71)72)60(68-48)46-26-54(70)59-37(5)50(69-61(46)59)29-52(43)66-47)38(6)77-32-41-14-10-12-39(24-41)16-17-40-13-11-15-42(25-40)65-62-45-27-55(75-22-20-73-7)56(76-23-21-74-8)31-51(45)63-33-64-62/h10-15,24-25,27-31,33-35,38,43-44,67,69H,9,18-23,26,32H2,1-8H3,(H,71,72)(H,63,64,65)/b47-30-,48-28-,49-28-,50-29-,52-29-,53-30-,60-46-/t34?,35-,38?,43?,44-/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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid?
3-[(21S,22S)-16-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-11-ethyl-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid has a molecular weight of 1036.24 g/mol, XLogP of 12.13, 18 rotatable bonds, 4 hydrogen bond donors, and 12 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-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 162671353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).