3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate

C₁₁₈H₁₂₄N₂₄O₁₆ — CID 158004810

About 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate

3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 158004810) has the molecular formula C₁₁₈H₁₂₄N₂₄O₁₆ and a molecular weight of 2134.44 g/mol. Its IUPAC name is 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate
• PubChem CID: 158004810
• Molecular Formula: C₁₁₈H₁₂₄N₂₄O₁₆
• Molecular Weight: 2134.44 g/mol
• Exact Mass: 2132.96
• IUPAC Name: 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate
• SMILES: C1CC2OC2CO1.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4O)c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4OC)c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCOC[C@H]4OC)c4ncccc34)nn12
• InChI: InChI=1S/2C30H32N6O4.C29H30N6O4.C24H22N6O2.C5H8O2/c2*1-4-40-30(37)26-16-32-29-25(34(2)17-20-9-6-5-7-10-20)15-23(33-36(26)29)22-18-35(28-21(22)11-8-13-31-28)24-12-14-39-19-27(24)38-3;1-3-39-29(37)25-15-31-28-24(33(2)16-19-8-5-4-6-9-19)14-22(32-35(25)28)21-17-34(23-11-13-38-18-26(23)36)27-20(21)10-7-12-30-27;1-3-32-24(31)21-14-27-23-20(29(2)15-16-8-5-4-6-9-16)12-19(28-30(21)23)18-13-26-22-17(18)10-7-11-25-22;1-2-6-3-5-4(1)7-5/h2*5-11,13,15-16,18,24,27H,4,12,14,17,19H2,1-3H3;4-10,12,14-15,17,23,26,36H,3,11,13,16,18H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);4-5H,1-3H2/t24?,27-;24-,27-;23?,26-;;/m111../s1
• InChIKey: FEDUUZUSKHEMOX-CEZWLJSDSA-N
• XLogP: 17.21
• TPSA: 409.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2134.44
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate?

The IUPAC name of 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate (CID 158004810) is 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate.

What is the SMILES notation for 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate is C1CC2OC2CO1.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4O)c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4OC)c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCOC[C@H]4OC)c4ncccc34)nn12.

What is the InChIKey of 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate?

The InChIKey is FEDUUZUSKHEMOX-CEZWLJSDSA-N. The full InChI is InChI=1S/2C30H32N6O4.C29H30N6O4.C24H22N6O2.C5H8O2/c2*1-4-40-30(37)26-16-32-29-25(34(2)17-20-9-6-5-7-10-20)15-23(33-36(26)29)22-18-35(28-21(22)11-8-13-31-28)24-12-14-39-19-27(24)38-3;1-3-39-29(37)25-15-31-28-24(33(2)16-19-8-5-4-6-9-19)14-22(32-35(25)28)21-17-34(23-11-13-38-18-26(23)36)27-20(21)10-7-12-30-27;1-3-32-24(31)21-14-27-23-20(29(2)15-16-8-5-4-6-9-16)12-19(28-30(21)23)18-13-26-22-17(18)10-7-11-25-22;1-2-6-3-5-4(1)7-5/h2*5-11,13,15-16,18,24,27H,4,12,14,17,19H2,1-3H3;4-10,12,14-15,17,23,26,36H,3,11,13,16,18H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);4-5H,1-3H2/t24?,27-;24-,27-;23?,26-;;/m111../s1.

What are the key properties of 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate?

3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 2134.44 g/mol, XLogP of 17.21, 29 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dioxabicyclo[4.1.0]heptane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 158004810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158004810 — identifiers, structure, computed properties (public domain)

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