1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

C26H30N4O5 — CID 137444789

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 137444789) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 137444789
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OC(C)(C)CCO)c12
• InChI: InChI=1S/C26H30N4O5/c1-17-16-29(24(33)18-7-5-4-6-8-18)12-13-30(17)25(34)22(32)19-15-28-23-21(19)20(9-11-27-23)35-26(2,3)10-14-31/h4-9,11,15,17,31H,10,12-14,16H2,1-3H3,(H,27,28)/t17-/m1/s1
• InChIKey: ODUGMUNCCGIHSI-QGZVFWFLSA-N
• XLogP: 2.66
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (CID 137444789) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OC(C)(C)CCO)c12.

What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is ODUGMUNCCGIHSI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-17-16-29(24(33)18-7-5-4-6-8-18)12-13-30(17)25(34)22(32)19-15-28-23-21(19)20(9-11-27-23)35-26(2,3)10-14-31/h4-9,11,15,17,31H,10,12-14,16H2,1-3H3,(H,27,28)/t17-/m1/s1.

What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 478.55 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 137444789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).