[3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

C25H27N3O5 — CID 174238957

About [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid

[3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (PubChem CID 174238957) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• PubChem CID: 174238957
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid
• SMILES: CC(C)(c1ccc(Oc2ccc(CO)nn2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1
• InChI: InChI=1S/C25H27N3O5/c1-25(2,16-3-8-20(9-4-16)32-22-13-19(14-22)26-24(30)31)17-5-10-21(11-6-17)33-23-12-7-18(15-29)27-28-23/h3-12,19,22,26,29H,13-15H2,1-2H3,(H,30,31)
• InChIKey: GPVSLGGIWKGGGA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 113.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The IUPAC name of [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid (CID 174238957) is [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid.

What is the SMILES notation for [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The canonical SMILES for [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is CC(C)(c1ccc(Oc2ccc(CO)nn2)cc1)c1ccc(OC2CC(NC(=O)O)C2)cc1.

What is the InChIKey of [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

The InChIKey is GPVSLGGIWKGGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-25(2,16-3-8-20(9-4-16)32-22-13-19(14-22)26-24(30)31)17-5-10-21(11-6-17)33-23-12-7-18(15-29)27-28-23/h3-12,19,22,26,29H,13-15H2,1-2H3,(H,30,31).

What are the key properties of [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid?

[3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid has a molecular weight of 449.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[6-(hydroxymethyl)pyridazin-3-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 174238957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).