N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide

C61H87N7O13S — CID 123924232

About N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide

N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 123924232) has the molecular formula C61H87N7O13S and a molecular weight of 1158.47 g/mol. Its IUPAC name is N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 123924232
• Molecular Formula: C61H87N7O13S
• Molecular Weight: 1158.47 g/mol
• Exact Mass: 1157.61
• IUPAC Name: N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide
• SMILES: CC=C1CC2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCN(C)CC(C)(C)SC)C(=O)CCOCCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)CC5C=N6)n4)c(OC)cc3CN2C1
• InChI: InChI=1S/C61H87N7O13S/c1-10-44-28-49-36-62-53-34-57(55(72-7)30-46(53)40-67(49)38-44)80-41-47-31-51(32-48(64-47)42-81-58-35-54-52(33-56(58)73-8)60(70)68-39-45(11-2)29-50(68)37-63-54)79-19-15-66(59(69)12-16-74-22-25-78-27-26-77-21-20-71-6)14-18-76-24-23-75-17-13-65(5)43-61(3,4)82-9/h10-11,30-37,49-50H,12-29,38-43H2,1-9H3
• InChIKey: UPTLXWPRVZFCFE-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 186.24 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.47
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide (CID 123924232) is N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide is CC=C1CC2C=Nc3cc(OCc4cc(OCCN(CCOCCOCCN(C)CC(C)(C)SC)C(=O)CCOCCOCCOCCOC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)CC5C=N6)n4)c(OC)cc3CN2C1.

What is the InChIKey of N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is UPTLXWPRVZFCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H87N7O13S/c1-10-44-28-49-36-62-53-34-57(55(72-7)30-46(53)40-67(49)38-44)80-41-47-31-51(32-48(64-47)42-81-58-35-54-52(33-56(58)73-8)60(70)68-39-45(11-2)29-50(68)37-63-54)79-19-15-66(59(69)12-16-74-22-25-78-27-26-77-21-20-71-6)14-18-76-24-23-75-17-13-65(5)43-61(3,4)82-9/h10-11,30-37,49-50H,12-29,38-43H2,1-9H3.

What are the key properties of N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide?

N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1158.47 g/mol, XLogP of 7.77, 36 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(8-ethylidene-2-methoxy-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-6-[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-[2-[2-[methyl-(2-methyl-2-methylsulfanylpropyl)amino]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 123924232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).