2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide

C31H37N5O2 — CID 70910967

About 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide

2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide (PubChem CID 70910967) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
• PubChem CID: 70910967
• Molecular Formula: C31H37N5O2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.29
• IUPAC Name: 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
• SMILES: Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)C4C(C(C)(C)C)C=C5C=CC=CN54)cc3)CC2)c1
• InChI: InChI=1S/C31H37N5O2/c1-21-18-22(2)32-27(19-21)35-16-14-34(15-17-35)24-11-9-23(10-12-24)33-30(38)29(37)28-26(31(3,4)5)20-25-8-6-7-13-36(25)28/h6-13,18-20,26,28H,14-17H2,1-5H3,(H,33,38)
• InChIKey: LAVZRSZROJKXKW-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The IUPAC name of 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide (CID 70910967) is 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide.

What is the SMILES notation for 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The canonical SMILES for 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide is Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)C4C(C(C)(C)C)C=C5C=CC=CN54)cc3)CC2)c1.

What is the InChIKey of 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

The InChIKey is LAVZRSZROJKXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-21-18-22(2)32-27(19-21)35-16-14-34(15-17-35)24-11-9-23(10-12-24)33-30(38)29(37)28-26(31(3,4)5)20-25-8-6-7-13-36(25)28/h6-13,18-20,26,28H,14-17H2,1-5H3,(H,33,38).

What are the key properties of 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide?

2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide has a molecular weight of 511.67 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 70910967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).