6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile

C30H32N2O3 — CID 167637175

About 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile

6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile (PubChem CID 167637175) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
• PubChem CID: 167637175
• Molecular Formula: C30H32N2O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.24
• IUPAC Name: 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile
• SMILES: Cc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CCC(CC(=O)C3CC3)CC2)CC1=O
• InChI: InChI=1S/C30H32N2O3/c1-18-11-23(24-6-3-21(16-31)17-32-24)12-19(2)28(18)29-26(34)14-30(15-27(29)35)9-7-20(8-10-30)13-25(33)22-4-5-22/h3,6,11-12,17,20,22,29H,4-5,7-10,13-15H2,1-2H3
• InChIKey: OQJLHOFIYNKGAH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 87.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile (CID 167637175) is 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile is Cc1cc(-c2ccc(C#N)cn2)cc(C)c1C1C(=O)CC2(CCC(CC(=O)C3CC3)CC2)CC1=O.

What is the InChIKey of 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?

The InChIKey is OQJLHOFIYNKGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-18-11-23(24-6-3-21(16-31)17-32-24)12-19(2)28(18)29-26(34)14-30(15-27(29)35)9-7-20(8-10-30)13-25(33)22-4-5-22/h3,6,11-12,17,20,22,29H,4-5,7-10,13-15H2,1-2H3.

What are the key properties of 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile?

6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile has a molecular weight of 468.60 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[9-(2-cyclopropyl-2-oxoethyl)-2,4-dioxospiro[5.5]undecan-3-yl]-3,5-dimethylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167637175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).