7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile

C30H31N3O2 — CID 59373621

About 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile

7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile (PubChem CID 59373621) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile
• PubChem CID: 59373621
• Molecular Formula: C30H31N3O2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.24
• IUPAC Name: 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile
• SMILES: N#CC1CCC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C1=O
• InChI: InChI=1S/C30H31N3O2/c31-19-23-10-14-30(28(23)34)13-5-15-33(20-30)24-11-16-32(17-12-24)29(35)27-25-8-3-1-6-21(25)18-22-7-2-4-9-26(22)27/h1-4,6-9,18,23-24H,5,10-17,20H2
• InChIKey: QAYJGWHZJSAXKP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 64.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile?

The IUPAC name of 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile (CID 59373621) is 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile.

What is the SMILES notation for 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile?

The canonical SMILES for 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile is N#CC1CCC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C1=O.

What is the InChIKey of 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile?

The InChIKey is QAYJGWHZJSAXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c31-19-23-10-14-30(28(23)34)13-5-15-33(20-30)24-11-16-32(17-12-24)29(35)27-25-8-3-1-6-21(25)18-22-7-2-4-9-26(22)27/h1-4,6-9,18,23-24H,5,10-17,20H2.

What are the key properties of 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile?

7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile has a molecular weight of 465.60 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile is sourced from PubChem (CID 59373621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).