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

C42H45N5O9 — CID 91543911

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

methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate (PubChem CID 91543911) has the molecular formula C42H45N5O9 and a molecular weight of 763.85 g/mol. Its IUPAC name is methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate
• PubChem CID: 91543911
• Molecular Formula: C42H45N5O9
• Molecular Weight: 763.85 g/mol
• Exact Mass: 763.32
• IUPAC Name: methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate
• SMILES: CC=C1C[C@H]2C=Nc3cc(OCc4cc(OCCCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C42H45N5O9/c1-6-25-11-29-19-43-34-17-38(36(51-3)15-32(34)41(49)46(29)21-25)55-23-27-13-31(54-10-8-9-40(48)53-5)14-28(45-27)24-56-39-18-35-33(16-37(39)52-4)42(50)47-22-26(7-2)12-30(47)20-44-35/h6-7,13-20,29-30H,8-12,21-24H2,1-5H3/t29-,30-/m0/s1
• InChIKey: SOHBSQPTZUENDI-KYJUHHDHSA-N
• XLogP: 6.34
• TPSA: 150.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.85
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate (CID 91543911) is methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate.

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

The canonical SMILES for methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate is CC=C1C[C@H]2C=Nc3cc(OCc4cc(OCCCC(=O)OC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.

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

The InChIKey is SOHBSQPTZUENDI-KYJUHHDHSA-N. The full InChI is InChI=1S/C42H45N5O9/c1-6-25-11-29-19-43-34-17-38(36(51-3)15-32(34)41(49)46(29)21-25)55-23-27-13-31(54-10-8-9-40(48)53-5)14-28(45-27)24-56-39-18-35-33(16-37(39)52-4)42(50)47-22-26(7-2)12-30(47)20-44-35/h6-7,13-20,29-30H,8-12,21-24H2,1-5H3/t29-,30-/m0/s1.

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

methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate has a molecular weight of 763.85 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2,6-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]butanoate is sourced from PubChem (CID 91543911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).