2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide

C23H26IN3O3 — CID 167272423

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide (PubChem CID 167272423) has the molecular formula C23H26IN3O3 and a molecular weight of 519.38 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide
• PubChem CID: 167272423
• Molecular Formula: C23H26IN3O3
• Molecular Weight: 519.38 g/mol
• Exact Mass: 519.10
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide
• SMILES: O=C(Nc1cccc(OC2CC(O)C2)n1)c1ccc(I)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C23H26IN3O3/c24-15-4-5-18(19(12-15)27-10-8-23(6-7-23)9-11-27)22(29)26-20-2-1-3-21(25-20)30-17-13-16(28)14-17/h1-5,12,16-17,28H,6-11,13-14H2,(H,25,26,29)
• InChIKey: BIXHUYKGVZNQGN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide (CID 167272423) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide is O=C(Nc1cccc(OC2CC(O)C2)n1)c1ccc(I)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide?

The InChIKey is BIXHUYKGVZNQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3O3/c24-15-4-5-18(19(12-15)27-10-8-23(6-7-23)9-11-27)22(29)26-20-2-1-3-21(25-20)30-17-13-16(28)14-17/h1-5,12,16-17,28H,6-11,13-14H2,(H,25,26,29).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide has a molecular weight of 519.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3-hydroxycyclobutyl)oxy-2-pyridinyl]-4-iodobenzamide is sourced from PubChem (CID 167272423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).