2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide

C25H31IN4O3 — CID 170178915

About 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide (PubChem CID 170178915) has the molecular formula C25H31IN4O3 and a molecular weight of 562.45 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide
• PubChem CID: 170178915
• Molecular Formula: C25H31IN4O3
• Molecular Weight: 562.45 g/mol
• Exact Mass: 562.14
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)nc1N1CCO[C@H](C)C1
• InChI: InChI=1S/C25H31IN4O3/c1-17-16-30(13-14-33-17)23-21(32-2)5-6-22(27-23)28-24(31)19-4-3-18(26)15-20(19)29-11-9-25(7-8-25)10-12-29/h3-6,15,17H,7-14,16H2,1-2H3,(H,27,28,31)/t17-/m1/s1
• InChIKey: BIKVTGPXAUBJRW-QGZVFWFLSA-N
• XLogP: 4.55
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide (CID 170178915) is 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide is COc1ccc(NC(=O)c2ccc(I)cc2N2CCC3(CC2)CC3)nc1N1CCO[C@H](C)C1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide?

The InChIKey is BIKVTGPXAUBJRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31IN4O3/c1-17-16-30(13-14-33-17)23-21(32-2)5-6-22(27-23)28-24(31)19-4-3-18(26)15-20(19)29-11-9-25(7-8-25)10-12-29/h3-6,15,17H,7-14,16H2,1-2H3,(H,27,28,31)/t17-/m1/s1.

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide has a molecular weight of 562.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-iodo-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 170178915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).