methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate

C67H74N8O9 — CID 137294094

IUPACmethyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
SMILESCCCCN1C(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)C1=O)C(CC)C5C)C(C(C)OCc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)=C4C)C(C)[C@@H]3CCC(=O)OC
InChIInChI=1S/C67H74N8O9/c1-11-13-24-75-66(77)61-41(6)53-33-55-47(12-2)38(3)50(71-55)34-56-60(40(5)52(72-56)32-51-39(4)48(22-23-59(76)81-10)63(73-51)62(67(75)78)64(61)74-53)42(7)84-36-45-18-14-16-43(29-45)20-21-44-17-15-19-46(30-44)70-65-49-31-57(82-27-25-79-8)58(83-28-26-80-9)35-54(49)68-37-69-65/h14-19,29-35,37-39,42,47-48,71,74H,11-13,22-28,36H2,1-10H3,(H,68,69,70)/b50-34-,52-32-,55-33-,63-62+/t38?,39?,42?,47?,48-/m0/s1
InChIKeyDKTSWFVBBKSRDM-IMAMPIOZSA-N
MW1135.38 g/mol
LogP12.55
Rot. Bonds21

About methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate

methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate (PubChem CID 137294094) has the molecular formula C67H74N8O9 and a molecular weight of 1135.38 g/mol. Its IUPAC name is methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
PubChem CID137294094
Molecular FormulaC67H74N8O9
Molecular Weight1135.38 g/mol
Exact Mass1134.56
IUPAC Namemethyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
SMILESCCCCN1C(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)C1=O)C(CC)C5C)C(C(C)OCc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)=C4C)C(C)[C@@H]3CCC(=O)OC
InChIInChI=1S/C67H74N8O9/c1-11-13-24-75-66(77)61-41(6)53-33-55-47(12-2)38(3)50(71-55)34-56-60(40(5)52(72-56)32-51-39(4)48(22-23-59(76)81-10)63(73-51)62(67(75)78)64(61)74-53)42(7)84-36-45-18-14-16-43(29-45)20-21-44-17-15-19-46(30-44)70-65-49-31-57(82-27-25-79-8)58(83-28-26-80-9)35-54(49)68-37-69-65/h14-19,29-35,37-39,42,47-48,71,74H,11-13,22-28,36H2,1-10H3,(H,68,69,70)/b50-34-,52-32-,55-33-,63-62+/t38?,39?,42?,47?,48-/m0/s1
InChIKeyDKTSWFVBBKSRDM-IMAMPIOZSA-N
XLogP12.55
TPSA205.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.38
LogP ≤ 512.55
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-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate (CID 137294094) is methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate is CCCCN1C(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)C1=O)C(CC)C5C)C(C(C)OCc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)=C4C)C(C)[C@@H]3CCC(=O)OC.
What is the InChIKey of methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?
The InChIKey is DKTSWFVBBKSRDM-IMAMPIOZSA-N. The full InChI is InChI=1S/C67H74N8O9/c1-11-13-24-75-66(77)61-41(6)53-33-55-47(12-2)38(3)50(71-55)34-56-60(40(5)52(72-56)32-51-39(4)48(22-23-59(76)81-10)63(73-51)62(67(75)78)64(61)74-53)42(7)84-36-45-18-14-16-43(29-45)20-21-44-17-15-19-46(30-44)70-65-49-31-57(82-27-25-79-8)58(83-28-26-80-9)35-54(49)68-37-69-65/h14-19,29-35,37-39,42,47-48,71,74H,11-13,22-28,36H2,1-10H3,(H,68,69,70)/b50-34-,52-32-,55-33-,63-62+/t38?,39?,42?,47?,48-/m0/s1.
What are the key properties of methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?
methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate has a molecular weight of 1135.38 g/mol, XLogP of 12.55, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(23S)-17-[1-[[3-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]phenyl]methoxy]ethyl]-4-butyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate is sourced from PubChem (CID 137294094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).