methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate

C41H42N4O9 — CID 90829358

About methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate

methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate (PubChem CID 90829358) has the molecular formula C41H42N4O9 and a molecular weight of 734.81 g/mol. Its IUPAC name is methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate
• PubChem CID: 90829358
• Molecular Formula: C41H42N4O9
• Molecular Weight: 734.81 g/mol
• Exact Mass: 734.30
• IUPAC Name: methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate
• SMILES: CC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)cc(OCC(=O)OC)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C41H42N4O9/c1-6-24-9-28-17-42-33-15-37(35(49-3)13-31(33)40(47)44(28)19-24)53-21-26-8-27(12-30(11-26)52-23-39(46)51-5)22-54-38-16-34-32(14-36(38)50-4)41(48)45-20-25(7-2)10-29(45)18-43-34/h6-8,11-18,28-29H,9-10,19-23H2,1-5H3/t28-,29-/m0/s1
• InChIKey: FWPXOGBSOSTYSI-VMPREFPWSA-N
• XLogP: 6.17
• TPSA: 137.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate?

The IUPAC name of methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate (CID 90829358) is methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate is CC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)cc(OCC(=O)OC)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate?

The InChIKey is FWPXOGBSOSTYSI-VMPREFPWSA-N. The full InChI is InChI=1S/C41H42N4O9/c1-6-24-9-28-17-42-33-15-37(35(49-3)13-31(33)40(47)44(28)19-24)53-21-26-8-27(12-30(11-26)52-23-39(46)51-5)22-54-38-16-34-32(14-36(38)50-4)41(48)45-20-25(7-2)10-29(45)18-43-34/h6-8,11-18,28-29H,9-10,19-23H2,1-5H3/t28-,29-/m0/s1.

What are the key properties of methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate?

methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate has a molecular weight of 734.81 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]acetate is sourced from PubChem (CID 90829358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).