tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

C33H36N6O5 — CID 70930838

About tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 70930838) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 70930838
• Molecular Formula: C33H36N6O5
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.27
• IUPAC Name: tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(C(=O)CCCN2C(=O)c3ccccc3C2=O)c2cc(-c3cnn(CCN4CCCC4)c3)cnc21
• InChI: InChI=1S/C33H36N6O5/c1-33(2,3)44-32(43)39-21-27(28(40)11-8-14-38-30(41)24-9-4-5-10-25(24)31(38)42)26-17-22(18-34-29(26)39)23-19-35-37(20-23)16-15-36-12-6-7-13-36/h4-5,9-10,17-21H,6-8,11-16H2,1-3H3
• InChIKey: SJIXZHWESHUBPN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 119.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 70930838) is tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)CCCN2C(=O)c3ccccc3C2=O)c2cc(-c3cnn(CCN4CCCC4)c3)cnc21.

What is the InChIKey of tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is SJIXZHWESHUBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-33(2,3)44-32(43)39-21-27(28(40)11-8-14-38-30(41)24-9-4-5-10-25(24)31(38)42)26-17-22(18-34-29(26)39)23-19-35-37(20-23)16-15-36-12-6-7-13-36/h4-5,9-10,17-21H,6-8,11-16H2,1-3H3.

What are the key properties of tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 596.69 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 70930838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).