5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile

C27H26N6O6 — CID 68525603

About 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile (PubChem CID 68525603) has the molecular formula C27H26N6O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile.

Molecular Properties

• Compound Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile
• PubChem CID: 68525603
• Molecular Formula: C27H26N6O6
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.19
• IUPAC Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile
• SMILES: CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(C#N)c1
• InChI: InChI=1S/C27H26N6O6/c1-30(21-3-6-23(20(13-21)14-28)39-26-7-4-22(15-29-26)33(35)36)17-27(34)32-10-8-31(9-11-32)16-19-2-5-24-25(12-19)38-18-37-24/h2-7,12-13,15H,8-11,16-18H2,1H3
• InChIKey: INNBGWJABYFDNL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 134.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile?

The IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile (CID 68525603) is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile.

What is the SMILES notation for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile?

The canonical SMILES for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile is CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(C#N)c1.

What is the InChIKey of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile?

The InChIKey is INNBGWJABYFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O6/c1-30(21-3-6-23(20(13-21)14-28)39-26-7-4-22(15-29-26)33(35)36)17-27(34)32-10-8-31(9-11-32)16-19-2-5-24-25(12-19)38-18-37-24/h2-7,12-13,15H,8-11,16-18H2,1H3.

What are the key properties of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile?

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile has a molecular weight of 530.54 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-[(5-nitro-2-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 68525603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).