2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid

C34H40N4O7 — CID 18791474

About 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid

2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid (PubChem CID 18791474) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid
• PubChem CID: 18791474
• Molecular Formula: C34H40N4O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.29
• IUPAC Name: 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid
• SMILES: CN1CCN(C(=O)CCCCCOc2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCC(=O)O)cc2)CC1
• InChI: InChI=1S/C34H40N4O7/c1-36-19-21-38(22-20-36)31(39)14-4-3-9-23-44-30-13-8-6-11-28(30)37(2)34(43)25-15-17-26(18-16-25)35-33(42)27-10-5-7-12-29(27)45-24-32(40)41/h5-8,10-13,15-18H,3-4,9,14,19-24H2,1-2H3,(H,35,42)(H,40,41)
• InChIKey: XZNGPZXRRGJGOS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid (CID 18791474) is 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid is CN1CCN(C(=O)CCCCCOc2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCC(=O)O)cc2)CC1.

What is the InChIKey of 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid?

The InChIKey is XZNGPZXRRGJGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O7/c1-36-19-21-38(22-20-36)31(39)14-4-3-9-23-44-30-13-8-6-11-28(30)37(2)34(43)25-15-17-26(18-16-25)35-33(42)27-10-5-7-12-29(27)45-24-32(40)41/h5-8,10-13,15-18H,3-4,9,14,19-24H2,1-2H3,(H,35,42)(H,40,41).

What are the key properties of 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid?

2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 616.72 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[methyl-[2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 18791474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).