4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide

C53H62N6O10 — CID 118650601

About 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide

4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide (PubChem CID 118650601) has the molecular formula C53H62N6O10 and a molecular weight of 943.11 g/mol. Its IUPAC name is 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide.

Molecular Properties

• Compound Name: 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide
• PubChem CID: 118650601
• Molecular Formula: C53H62N6O10
• Molecular Weight: 943.11 g/mol
• Exact Mass: 942.45
• IUPAC Name: 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide
• SMILES: COCCOCCOCCN(CCCC(N)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2C4=C(CCC=C4)C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
• InChI: InChI=1S/C53H62N6O10/c1-63-17-18-67-20-19-66-16-15-57(14-8-13-51(54)60)38-22-34(32-68-49-28-43-41(26-47(49)64-2)52(61)58-39(30-55-43)24-36-9-4-6-11-45(36)58)21-35(23-38)33-69-50-29-44-42(27-48(50)65-3)53(62)59-40(31-56-44)25-37-10-5-7-12-46(37)59/h4,6-7,9,11-12,21-23,26-29,39-40,55-56H,5,8,10,13-20,24-25,30-33H2,1-3H3,(H2,54,60)/t39-,40-/m0/s1
• InChIKey: MHSBLBLBVROTTH-ZAQUEYBZSA-N
• XLogP: 6.85
• TPSA: 175.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.11
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide?

The IUPAC name of 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide (CID 118650601) is 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide.

What is the SMILES notation for 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide?

The canonical SMILES for 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide is COCCOCCOCCN(CCCC(N)=O)c1cc(COc2cc3c(cc2OC)C(=O)N2C4=C(CCC=C4)C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.

What is the InChIKey of 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide?

The InChIKey is MHSBLBLBVROTTH-ZAQUEYBZSA-N. The full InChI is InChI=1S/C53H62N6O10/c1-63-17-18-67-20-19-66-16-15-57(14-8-13-51(54)60)38-22-34(32-68-49-28-43-41(26-47(49)64-2)52(61)58-39(30-55-43)24-36-9-4-6-11-45(36)58)21-35(23-38)33-69-50-29-44-42(27-48(50)65-3)53(62)59-40(31-56-44)25-37-10-5-7-12-46(37)59/h4,6-7,9,11-12,21-23,26-29,39-40,55-56H,5,8,10,13-20,24-25,30-33H2,1-3H3,(H2,54,60)/t39-,40-/m0/s1.

What are the key properties of 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide?

4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide has a molecular weight of 943.11 g/mol, XLogP of 6.85, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(12aS)-8-methoxy-6-oxo-1,2,11,12,12a,13-hexahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanamide is sourced from PubChem (CID 118650601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).