4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid

C41H43N5O9 — CID 163625199

About 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid

4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid (PubChem CID 163625199) has the molecular formula C41H43N5O9 and a molecular weight of 749.82 g/mol. Its IUPAC name is 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid
• PubChem CID: 163625199
• Molecular Formula: C41H43N5O9
• Molecular Weight: 749.82 g/mol
• Exact Mass: 749.31
• IUPAC Name: 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid
• SMILES: C/C=C1\CC2C=Nc3cc(OCc4cc(OCCCC(=O)O)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)CC5C=N6)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C41H43N5O9/c1-5-24-10-28-18-42-33-16-37(35(51-3)14-31(33)40(49)45(28)20-24)54-22-26-12-30(53-9-7-8-39(47)48)13-27(44-26)23-55-38-17-34-32(15-36(38)52-4)41(50)46-21-25(6-2)11-29(46)19-43-34/h5-6,12-19,28-29H,7-11,20-23H2,1-4H3,(H,47,48)/b24-5+,25-6+
• InChIKey: HRKSIGMXKUQLAG-DRHOZWAUSA-N
• XLogP: 6.25
• TPSA: 161.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.82
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid?

The IUPAC name of 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid (CID 163625199) is 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid.

What is the SMILES notation for 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid?

The canonical SMILES for 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid is C/C=C1\CC2C=Nc3cc(OCc4cc(OCCCC(=O)O)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)CC5C=N6)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid?

The InChIKey is HRKSIGMXKUQLAG-DRHOZWAUSA-N. The full InChI is InChI=1S/C41H43N5O9/c1-5-24-10-28-18-42-33-16-37(35(51-3)14-31(33)40(49)45(28)20-24)54-22-26-12-30(53-9-7-8-39(47)48)13-27(44-26)23-55-38-17-34-32(15-36(38)52-4)41(50)46-21-25(6-2)11-29(46)19-43-34/h5-6,12-19,28-29H,7-11,20-23H2,1-4H3,(H,47,48)/b24-5+,25-6+.

What are the key properties of 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid?

4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid has a molecular weight of 749.82 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-bis[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 163625199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).