methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

C67H72N8O9 — CID 162674473

IUPACmethyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C67H72N8O9/c1-11-13-24-82-42(7)60-40(5)52-32-51-39(4)48(22-23-59(76)81-10)63(73-51)62-64-61(41(6)53(74-64)33-55-47(12-2)38(3)50(71-55)34-56(60)72-52)66(77)75(67(62)78)36-45-18-14-16-43(29-45)20-21-44-17-15-19-46(30-44)70-65-49-31-57(83-27-25-79-8)58(84-28-26-80-9)35-54(49)68-37-69-65/h14-19,29-35,37,39,42,48,73-74H,11-13,22-28,36H2,1-10H3,(H,68,69,70)/b51-32-,55-33-,56-34-,63-62+/t39-,42?,48-/m0/s1
InChIKeySGSRVKKRWRUSID-GFXUYLFXSA-N
MW1133.36 g/mol
LogP12.60
Rot. Bonds21

About methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (PubChem CID 162674473) has the molecular formula C67H72N8O9 and a molecular weight of 1133.36 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
PubChem CID162674473
Molecular FormulaC67H72N8O9
Molecular Weight1133.36 g/mol
Exact Mass1132.54
IUPAC Namemethyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C67H72N8O9/c1-11-13-24-82-42(7)60-40(5)52-32-51-39(4)48(22-23-59(76)81-10)63(73-51)62-64-61(41(6)53(74-64)33-55-47(12-2)38(3)50(71-55)34-56(60)72-52)66(77)75(67(62)78)36-45-18-14-16-43(29-45)20-21-44-17-15-19-46(30-44)70-65-49-31-57(83-27-25-79-8)58(84-28-26-80-9)35-54(49)68-37-69-65/h14-19,29-35,37,39,42,48,73-74H,11-13,22-28,36H2,1-10H3,(H,68,69,70)/b51-32-,55-33-,56-34-,63-62+/t39-,42?,48-/m0/s1
InChIKeySGSRVKKRWRUSID-GFXUYLFXSA-N
XLogP12.60
TPSA205.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.36
LogP ≤ 512.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (CID 162674473) is methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is CCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The InChIKey is SGSRVKKRWRUSID-GFXUYLFXSA-N. The full InChI is InChI=1S/C67H72N8O9/c1-11-13-24-82-42(7)60-40(5)52-32-51-39(4)48(22-23-59(76)81-10)63(73-51)62-64-61(41(6)53(74-64)33-55-47(12-2)38(3)50(71-55)34-56(60)72-52)66(77)75(67(62)78)36-45-18-14-16-43(29-45)20-21-44-17-15-19-46(30-44)70-65-49-31-57(83-27-25-79-8)58(84-28-26-80-9)35-54(49)68-37-69-65/h14-19,29-35,37,39,42,48,73-74H,11-13,22-28,36H2,1-10H3,(H,68,69,70)/b51-32-,55-33-,56-34-,63-62+/t39-,42?,48-/m0/s1.
What are the key properties of methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate has a molecular weight of 1133.36 g/mol, XLogP of 12.60, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(22S,23S)-4-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methyl]-17-(1-butoxyethyl)-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is sourced from PubChem (CID 162674473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).