2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

C26H38N6O8 — CID 137045894

About 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 137045894) has the molecular formula C26H38N6O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
• PubChem CID: 137045894
• Molecular Formula: C26H38N6O8
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.28
• IUPAC Name: 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)CCOCCOCCOCCOCCNC(=O)O)CC1
• InChI: InChI=1S/C26H38N6O8/c27-25-22(19-21(29-30-25)20-3-1-2-4-23(20)33)31-7-9-32(10-8-31)24(34)5-11-37-13-15-39-17-18-40-16-14-38-12-6-28-26(35)36/h1-4,19,28,33H,5-18H2,(H2,27,30)(H,35,36)
• InChIKey: ONAPPGQVHKWZTC-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 181.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The IUPAC name of 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (CID 137045894) is 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The canonical SMILES for 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is Nc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)CCOCCOCCOCCOCCNC(=O)O)CC1.

What is the InChIKey of 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The InChIKey is ONAPPGQVHKWZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O8/c27-25-22(19-21(29-30-25)20-3-1-2-4-23(20)33)31-7-9-32(10-8-31)24(34)5-11-37-13-15-39-17-18-40-16-14-38-12-6-28-26(35)36/h1-4,19,28,33H,5-18H2,(H2,27,30)(H,35,36).

What are the key properties of 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 562.62 g/mol, XLogP of 0.80, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 137045894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).