methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate

C21H28N2O6 — CID 135034777

About methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate

methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate (PubChem CID 135034777) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate
• PubChem CID: 135034777
• Molecular Formula: C21H28N2O6
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.19
• IUPAC Name: methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate
• SMILES: COC(=O)CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1[C@@H](CC(C)=O)N2
• InChI: InChI=1S/C21H28N2O6/c1-13(24)10-16-17-6-4-8-23(17)21(26)14-11-18(27-2)19(12-15(14)22-16)29-9-5-7-20(25)28-3/h11-12,16-17,22H,4-10H2,1-3H3/t16-,17+/m1/s1
• InChIKey: PMJFQZBKGDSBBO-SJORKVTESA-N
• XLogP: 2.40
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate?

The IUPAC name of methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate (CID 135034777) is methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate.

What is the SMILES notation for methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate?

The canonical SMILES for methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate is COC(=O)CCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1[C@@H](CC(C)=O)N2.

What is the InChIKey of methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate?

The InChIKey is PMJFQZBKGDSBBO-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N2O6/c1-13(24)10-16-17-6-4-8-23(17)21(26)14-11-18(27-2)19(12-15(14)22-16)29-9-5-7-20(25)28-3/h11-12,16-17,22H,4-10H2,1-3H3/t16-,17+/m1/s1.

What are the key properties of methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate?

methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate has a molecular weight of 404.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(6R,6aS)-2-methoxy-11-oxo-6-(2-oxopropyl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoate is sourced from PubChem (CID 135034777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).