6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile

C28H24N4O4 — CID 162502373

About 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile

6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile (PubChem CID 162502373) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile
• PubChem CID: 162502373
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile
• SMILES: COc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)c1ccccn1)C2
• InChI: InChI=1S/C28H24N4O4/c1-17-9-19(20-7-6-18(13-29)14-31-20)10-24(36-2)25(17)26-22(33)11-28(12-23(26)34)15-32(16-28)27(35)21-5-3-4-8-30-21/h3-10,14,26H,11-12,15-16H2,1-2H3
• InChIKey: XLJRCMAAFHMDOG-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 113.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile (CID 162502373) is 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile is COc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CC1=O)CN(C(=O)c1ccccn1)C2.

What is the InChIKey of 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile?

The InChIKey is XLJRCMAAFHMDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-17-9-19(20-7-6-18(13-29)14-31-20)10-24(36-2)25(17)26-22(33)11-28(12-23(26)34)15-32(16-28)27(35)21-5-3-4-8-30-21/h3-10,14,26H,11-12,15-16H2,1-2H3.

What are the key properties of 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile?

6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile has a molecular weight of 480.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6,8-dioxo-2-(pyridine-2-carbonyl)-2-azaspiro[3.5]nonan-7-yl]-3-methoxy-5-methylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 162502373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).