carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate

C24H27N5O4 — CID 90732484

About carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate

carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate (PubChem CID 90732484) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate
• PubChem CID: 90732484
• Molecular Formula: C24H27N5O4
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.21
• IUPAC Name: carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate
• SMILES: CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC(C)(C(=O)OC(N)=O)C4)c3)nc12
• InChI: InChI=1S/C24H27N5O4/c1-23(2,3)19(30)16-11-26-20-18(16)28-17(12-27-20)14-6-5-7-15(10-14)29-9-8-24(4,13-29)21(31)33-22(25)32/h5-7,10-12H,8-9,13H2,1-4H3,(H2,25,32)(H,26,27)
• InChIKey: HAKZUHJCMKEATL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate?

The IUPAC name of carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate (CID 90732484) is carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate.

What is the SMILES notation for carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate?

The canonical SMILES for carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCC(C)(C(=O)OC(N)=O)C4)c3)nc12.

What is the InChIKey of carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate?

The InChIKey is HAKZUHJCMKEATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-23(2,3)19(30)16-11-26-20-18(16)28-17(12-27-20)14-6-5-7-15(10-14)29-9-8-24(4,13-29)21(31)33-22(25)32/h5-7,10-12H,8-9,13H2,1-4H3,(H2,25,32)(H,26,27).

What are the key properties of carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate?

carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 1-[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 90732484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).