3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C28H27N5O5 — CID 42783800

About 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 42783800) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 42783800
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
• SMILES: Cc1cccn2c(C(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccc4c(c3)OCO4)cnc12
• InChI: InChI=1S/C28H27N5O5/c1-19-3-2-10-32-24(17-29-28(19)32)23(20-4-9-25-26(15-20)38-18-37-25)16-27(34)31-13-11-30(12-14-31)21-5-7-22(8-6-21)33(35)36/h2-10,15,17,23H,11-14,16,18H2,1H3
• InChIKey: YKLJPAOWKSAEHI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 42783800) is 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is Cc1cccn2c(C(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccc4c(c3)OCO4)cnc12.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?

The InChIKey is YKLJPAOWKSAEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-19-3-2-10-32-24(17-29-28(19)32)23(20-4-9-25-26(15-20)38-18-37-25)16-27(34)31-13-11-30(12-14-31)21-5-7-22(8-6-21)33(35)36/h2-10,15,17,23H,11-14,16,18H2,1H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?

3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 513.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42783800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).