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

C30H31N3O2 — CID 59373621

IUPAC7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile
SMILESN#CC1CCC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C1=O
InChIInChI=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
InChIKeyQAYJGWHZJSAXKP-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.18
Rot. Bonds2

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 Name7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile
PubChem CID59373621
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name7-[1-(anthracene-9-carbonyl)piperidin-4-yl]-4-oxo-7-azaspiro[4.5]decane-3-carbonitrile
SMILESN#CC1CCC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C1=O
InChIInChI=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
InChIKeyQAYJGWHZJSAXKP-UHFFFAOYSA-N
XLogP5.18
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).