methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate

C54H57N5O11 — CID 59440117

About methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate

methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate (PubChem CID 59440117) has the molecular formula C54H57N5O11 and a molecular weight of 952.07 g/mol. Its IUPAC name is methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
• PubChem CID: 59440117
• Molecular Formula: C54H57N5O11
• Molecular Weight: 952.07 g/mol
• Exact Mass: 951.41
• IUPAC Name: methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
• SMILES: COCCOCCOCCN(CCCC(=O)OC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C54H57N5O11/c1-63-18-19-68-21-20-67-17-16-57(15-9-14-52(60)66-4)39-23-35(33-69-50-29-44-42(27-48(50)64-2)53(61)58-40(31-55-44)25-37-10-5-7-12-46(37)58)22-36(24-39)34-70-51-30-45-43(28-49(51)65-3)54(62)59-41(32-56-45)26-38-11-6-8-13-47(38)59/h5-8,10-13,22-24,27-32,40-41H,9,14-21,25-26,33-34H2,1-4H3/t40-,41-/m0/s1
• InChIKey: NSQPMXJICRMQRS-YATWDLPUSA-N
• XLogP: 7.88
• TPSA: 159.49 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.07
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The IUPAC name of methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate (CID 59440117) is methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate.

What is the SMILES notation for methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The canonical SMILES for methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate is COCCOCCOCCN(CCCC(=O)OC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The InChIKey is NSQPMXJICRMQRS-YATWDLPUSA-N. The full InChI is InChI=1S/C54H57N5O11/c1-63-18-19-68-21-20-67-17-16-57(15-9-14-52(60)66-4)39-23-35(33-69-50-29-44-42(27-48(50)64-2)53(61)58-40(31-55-44)25-37-10-5-7-12-46(37)58)22-36(24-39)34-70-51-30-45-43(28-49(51)65-3)54(62)59-41(32-56-45)26-38-11-6-8-13-47(38)59/h5-8,10-13,22-24,27-32,40-41H,9,14-21,25-26,33-34H2,1-4H3/t40-,41-/m0/s1.

What are the key properties of methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate has a molecular weight of 952.07 g/mol, XLogP of 7.88, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate is sourced from PubChem (CID 59440117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).