N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide

C32H37N5O3 — CID 67106882

About N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide (PubChem CID 67106882) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide
• PubChem CID: 67106882
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide
• SMILES: COCc1cc(NC(=O)C(=O)c2c(C(C)C)cc3ccccn23)ccc1N1CCN(c2cc(C)cc(C)n2)CC1
• InChI: InChI=1S/C32H37N5O3/c1-21(2)27-19-26-8-6-7-11-37(26)30(27)31(38)32(39)34-25-9-10-28(24(18-25)20-40-5)35-12-14-36(15-13-35)29-17-22(3)16-23(4)33-29/h6-11,16-19,21H,12-15,20H2,1-5H3,(H,34,39)
• InChIKey: WIIBFPRIOWZEPX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide?

The IUPAC name of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide (CID 67106882) is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide.

What is the SMILES notation for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide?

The canonical SMILES for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide is COCc1cc(NC(=O)C(=O)c2c(C(C)C)cc3ccccn23)ccc1N1CCN(c2cc(C)cc(C)n2)CC1.

What is the InChIKey of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide?

The InChIKey is WIIBFPRIOWZEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-21(2)27-19-26-8-6-7-11-37(26)30(27)31(38)32(39)34-25-9-10-28(24(18-25)20-40-5)35-12-14-36(15-13-35)29-17-22(3)16-23(4)33-29/h6-11,16-19,21H,12-15,20H2,1-5H3,(H,34,39).

What are the key properties of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide?

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide has a molecular weight of 539.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide is sourced from PubChem (CID 67106882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).