4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid

C27H32N4O10 — CID 170563969

About 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid

4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid (PubChem CID 170563969) has the molecular formula C27H32N4O10 and a molecular weight of 572.57 g/mol. Its IUPAC name is 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid
• PubChem CID: 170563969
• Molecular Formula: C27H32N4O10
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.21
• IUPAC Name: 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid
• SMILES: COc1cc2c(nc1OCCCOc1nc3c(cc1OC)CN(C(=O)CCC(=O)O)C3)CN(C(=O)CCC(=O)O)C2
• InChI: InChI=1S/C27H32N4O10/c1-38-20-10-16-12-30(22(32)4-6-24(34)35)14-18(16)28-26(20)40-8-3-9-41-27-21(39-2)11-17-13-31(15-19(17)29-27)23(33)5-7-25(36)37/h10-11H,3-9,12-15H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: XWLFYPRNZKJNMW-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 177.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
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 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid?

The IUPAC name of 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid (CID 170563969) is 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid.

What is the SMILES notation for 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid?

The canonical SMILES for 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid is COc1cc2c(nc1OCCCOc1nc3c(cc1OC)CN(C(=O)CCC(=O)O)C3)CN(C(=O)CCC(=O)O)C2.

What is the InChIKey of 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid?

The InChIKey is XWLFYPRNZKJNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O10/c1-38-20-10-16-12-30(22(32)4-6-24(34)35)14-18(16)28-26(20)40-8-3-9-41-27-21(39-2)11-17-13-31(15-19(17)29-27)23(33)5-7-25(36)37/h10-11H,3-9,12-15H2,1-2H3,(H,34,35)(H,36,37).

What are the key properties of 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid?

4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid has a molecular weight of 572.57 g/mol, XLogP of 1.76, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[[6-(3-carboxypropanoyl)-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-oxobutanoic acid is sourced from PubChem (CID 170563969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).