2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile

C31H34N4O — CID 145432432

About 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile

2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile (PubChem CID 145432432) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile
• PubChem CID: 145432432
• Molecular Formula: C31H34N4O
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.27
• IUPAC Name: 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile
• SMILES: C=C/C=C(\C=C/C)c1ccc(C#N)c(-c2ccc(CN3C(=O)C4(CCCC4)N=C3CCCC)nc2)c1
• InChI: InChI=1S/C31H34N4O/c1-4-7-12-29-34-31(17-8-9-18-31)30(36)35(29)22-27-16-15-26(21-33-27)28-19-24(13-14-25(28)20-32)23(10-5-2)11-6-3/h5-6,10-11,13-16,19,21H,2,4,7-9,12,17-18,22H2,1,3H3/b11-6-,23-10+
• InChIKey: LAECTWVGNRUNBH-PCIYMJGGSA-N
• XLogP: 7.01
• TPSA: 69.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile?

The IUPAC name of 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile (CID 145432432) is 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile.

What is the SMILES notation for 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile?

The canonical SMILES for 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile is C=C/C=C(\C=C/C)c1ccc(C#N)c(-c2ccc(CN3C(=O)C4(CCCC4)N=C3CCCC)nc2)c1.

What is the InChIKey of 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile?

The InChIKey is LAECTWVGNRUNBH-PCIYMJGGSA-N. The full InChI is InChI=1S/C31H34N4O/c1-4-7-12-29-34-31(17-8-9-18-31)30(36)35(29)22-27-16-15-26(21-33-27)28-19-24(13-14-25(28)20-32)23(10-5-2)11-6-3/h5-6,10-11,13-16,19,21H,2,4,7-9,12,17-18,22H2,1,3H3/b11-6-,23-10+.

What are the key properties of 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile?

2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile has a molecular weight of 478.64 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-pyridinyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzonitrile is sourced from PubChem (CID 145432432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).