methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate

C57H66N4O11 — CID 91097221

IUPACmethyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate
SMILESCOCCOCCOCCN(CCCC(=O)OC)c1cc(COc2cc3c(cc2OC)C(=O)C(C)C2CC(Cc4ccccc42)N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)c1
InChIInChI=1S/C57H66N4O11/c1-36-45-28-41(26-39-11-6-8-13-44(39)45)59-49-32-54(51(66-3)29-46(49)56(36)63)72-35-38-23-37(24-42(25-38)60(16-10-15-55(62)68-5)17-18-69-21-22-70-20-19-65-2)34-71-53-31-48-47(30-52(53)67-4)57(64)61-43(33-58-48)27-40-12-7-9-14-50(40)61/h6-9,11-14,23-25,29-32,36,41,43,45,58-59H,10,15-22,26-28,33-35H2,1-5H3
InChIKeyCAJDWKZXEPPBGK-UHFFFAOYSA-N
MW983.17 g/mol
LogP8.64
Rot. Bonds22

About methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate

methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate (PubChem CID 91097221) has the molecular formula C57H66N4O11 and a molecular weight of 983.17 g/mol. Its IUPAC name is methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate
PubChem CID91097221
Molecular FormulaC57H66N4O11
Molecular Weight983.17 g/mol
Exact Mass982.47
IUPAC Namemethyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate
SMILESCOCCOCCOCCN(CCCC(=O)OC)c1cc(COc2cc3c(cc2OC)C(=O)C(C)C2CC(Cc4ccccc42)N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)c1
InChIInChI=1S/C57H66N4O11/c1-36-45-28-41(26-39-11-6-8-13-44(39)45)59-49-32-54(51(66-3)29-46(49)56(36)63)72-35-38-23-37(24-42(25-38)60(16-10-15-55(62)68-5)17-18-69-21-22-70-20-19-65-2)34-71-53-31-48-47(30-52(53)67-4)57(64)61-43(33-58-48)27-40-12-7-9-14-50(40)61/h6-9,11-14,23-25,29-32,36,41,43,45,58-59H,10,15-22,26-28,33-35H2,1-5H3
InChIKeyCAJDWKZXEPPBGK-UHFFFAOYSA-N
XLogP8.64
TPSA155.59 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.17
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate?
The IUPAC name of methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate (CID 91097221) is methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate.
What is the SMILES notation for methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate?
The canonical SMILES for methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate is COCCOCCOCCN(CCCC(=O)OC)c1cc(COc2cc3c(cc2OC)C(=O)C(C)C2CC(Cc4ccccc42)N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)c1.
What is the InChIKey of methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate?
The InChIKey is CAJDWKZXEPPBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N4O11/c1-36-45-28-41(26-39-11-6-8-13-44(39)45)59-49-32-54(51(66-3)29-46(49)56(36)63)72-35-38-23-37(24-42(25-38)60(16-10-15-55(62)68-5)17-18-69-21-22-70-20-19-65-2)34-71-53-31-48-47(30-52(53)67-4)57(64)61-43(33-58-48)27-40-12-7-9-14-50(40)61/h6-9,11-14,23-25,29-32,36,41,43,45,58-59H,10,15-22,26-28,33-35H2,1-5H3.
What are the key properties of methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate?
methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate has a molecular weight of 983.17 g/mol, XLogP of 8.64, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[(6-methoxy-10-methyl-9-oxo-2-azatetracyclo[9.7.1.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-5-yl)oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]butanoate is sourced from PubChem (CID 91097221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).