1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one

C23H28N6O3 — CID 112809154

About 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one

1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 112809154) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
• PubChem CID: 112809154
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
• SMILES: Cc1ccn2c(CN3CCN(C(=O)CCNc4ccccc4[N+](=O)[O-])CC3)c(C)nc2c1
• InChI: InChI=1S/C23H28N6O3/c1-17-8-10-28-21(18(2)25-22(28)15-17)16-26-11-13-27(14-12-26)23(30)7-9-24-19-5-3-4-6-20(19)29(31)32/h3-6,8,10,15,24H,7,9,11-14,16H2,1-2H3
• InChIKey: RKHCULPGPHEDOT-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one?

The IUPAC name of 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one (CID 112809154) is 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one.

What is the SMILES notation for 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one?

The canonical SMILES for 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one is Cc1ccn2c(CN3CCN(C(=O)CCNc4ccccc4[N+](=O)[O-])CC3)c(C)nc2c1.

What is the InChIKey of 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one?

The InChIKey is RKHCULPGPHEDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-17-8-10-28-21(18(2)25-22(28)15-17)16-26-11-13-27(14-12-26)23(30)7-9-24-19-5-3-4-6-20(19)29(31)32/h3-6,8,10,15,24H,7,9,11-14,16H2,1-2H3.

What are the key properties of 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one?

1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 436.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 112809154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).