benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

C36H33N7O5 — CID 77465480

About benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 77465480) has the molecular formula C36H33N7O5 and a molecular weight of 643.70 g/mol. Its IUPAC name is benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
• PubChem CID: 77465480
• Molecular Formula: C36H33N7O5
• Molecular Weight: 643.70 g/mol
• Exact Mass: 643.25
• IUPAC Name: benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
• SMILES: CCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN4C(=O)c5ccccc5C4=O)nc3)cc12
• InChI: InChI=1S/C36H33N7O5/c1-2-23-17-41(36(47)48-21-22-8-4-3-5-9-22)20-30(23)40-32-29(33(37)44)16-39-43-18-25(14-31(32)43)24-12-13-26(38-15-24)19-42-34(45)27-10-6-7-11-28(27)35(42)46/h3-16,18,23,30,40H,2,17,19-21H2,1H3,(H2,37,44)
• InChIKey: LJAOEOSQDXUWHI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 152.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?

The IUPAC name of benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (CID 77465480) is benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is CCC1CN(C(=O)OCc2ccccc2)CC1Nc1c(C(N)=O)cnn2cc(-c3ccc(CN4C(=O)c5ccccc5C4=O)nc3)cc12.

What is the InChIKey of benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?

The InChIKey is LJAOEOSQDXUWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O5/c1-2-23-17-41(36(47)48-21-22-8-4-3-5-9-22)20-30(23)40-32-29(33(37)44)16-39-43-18-25(14-31(32)43)24-12-13-26(38-15-24)19-42-34(45)27-10-6-7-11-28(27)35(42)46/h3-16,18,23,30,40H,2,17,19-21H2,1H3,(H2,37,44).

What are the key properties of benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?

benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 643.70 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[3-carbamoyl-6-[6-[(1,3-dioxoisoindol-2-yl)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 77465480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).