methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate

C35H36N4O10 — CID 140504023

About methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate

methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate (PubChem CID 140504023) has the molecular formula C35H36N4O10 and a molecular weight of 672.69 g/mol. Its IUPAC name is methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate
• PubChem CID: 140504023
• Molecular Formula: C35H36N4O10
• Molecular Weight: 672.69 g/mol
• Exact Mass: 672.24
• IUPAC Name: methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate
• SMILES: COC(=O)CC1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(CC(=O)OC)C[C@@H]4C=N5)cc3N=C[C@@H]2C1
• InChI: InChI=1S/C35H36N4O10/c1-44-28-12-24-26(36-16-22-8-20(10-32(40)46-3)18-38(22)34(24)42)14-30(28)48-6-5-7-49-31-15-27-25(13-29(31)45-2)35(43)39-19-21(11-33(41)47-4)9-23(39)17-37-27/h12-19,22-23H,5-11H2,1-4H3/t22-,23+
• InChIKey: REFPNDIEEIADJH-ZRZAMGCNSA-N
• XLogP: 4.31
• TPSA: 154.86 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate?

The IUPAC name of methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate (CID 140504023) is methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate.

What is the SMILES notation for methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate?

The canonical SMILES for methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate is COC(=O)CC1=CN2C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(CC(=O)OC)C[C@@H]4C=N5)cc3N=C[C@@H]2C1.

What is the InChIKey of methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate?

The InChIKey is REFPNDIEEIADJH-ZRZAMGCNSA-N. The full InChI is InChI=1S/C35H36N4O10/c1-44-28-12-24-26(36-16-22-8-20(10-32(40)46-3)18-38(22)34(24)42)14-30(28)48-6-5-7-49-31-15-27-25(13-29(31)45-2)35(43)39-19-21(11-33(41)47-4)9-23(39)17-37-27/h12-19,22-23H,5-11H2,1-4H3/t22-,23+.

What are the key properties of methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate?

methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate has a molecular weight of 672.69 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate is sourced from PubChem (CID 140504023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).