methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate

C28H36N4O8 — CID 167241331

About methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate

methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate (PubChem CID 167241331) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate
• PubChem CID: 167241331
• Molecular Formula: C28H36N4O8
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.25
• IUPAC Name: methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate
• SMILES: CCCC(=O)N1Cc2cc(OC)c(OCCCOc3nc4c(cc3OC)CN(C(=O)CCC(=O)OC)C4)nc2C1
• InChI: InChI=1S/C28H36N4O8/c1-5-7-24(33)31-14-18-12-22(36-2)27(29-20(18)16-31)39-10-6-11-40-28-23(37-3)13-19-15-32(17-21(19)30-28)25(34)8-9-26(35)38-4/h12-13H,5-11,14-17H2,1-4H3
• InChIKey: KUBQKBBQFKJAAQ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 129.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate?

The IUPAC name of methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate (CID 167241331) is methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate?

The canonical SMILES for methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate is CCCC(=O)N1Cc2cc(OC)c(OCCCOc3nc4c(cc3OC)CN(C(=O)CCC(=O)OC)C4)nc2C1.

What is the InChIKey of methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate?

The InChIKey is KUBQKBBQFKJAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-5-7-24(33)31-14-18-12-22(36-2)27(29-20(18)16-31)39-10-6-11-40-28-23(37-3)13-19-15-32(17-21(19)30-28)25(34)8-9-26(35)38-4/h12-13H,5-11,14-17H2,1-4H3.

What are the key properties of methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate?

methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate has a molecular weight of 556.62 g/mol, XLogP of 2.78, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3-[(6-butanoyl-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoate is sourced from PubChem (CID 167241331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).