8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C36H34N6O2 — CID 58758859

About 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 58758859) has the molecular formula C36H34N6O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 58758859
• Molecular Formula: C36H34N6O2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.27
• IUPAC Name: 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: O=C1N(C/C=C/c2ccccc2)C(=O)C2(CCN(Cc3cccc4ccccc34)CC2)N1Cc1ccc(-n2cccn2)cn1
• InChI: InChI=1S/C36H34N6O2/c43-34-36(18-23-39(24-19-36)26-30-14-6-13-29-12-4-5-15-33(29)30)41(27-31-16-17-32(25-37-31)42-22-8-20-38-42)35(44)40(34)21-7-11-28-9-2-1-3-10-28/h1-17,20,22,25H,18-19,21,23-24,26-27H2/b11-7+
• InChIKey: SALNTBRAAKKAQJ-YRNVUSSQSA-N
• XLogP: 5.93
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 58758859) is 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1N(C/C=C/c2ccccc2)C(=O)C2(CCN(Cc3cccc4ccccc34)CC2)N1Cc1ccc(-n2cccn2)cn1.

What is the InChIKey of 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is SALNTBRAAKKAQJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C36H34N6O2/c43-34-36(18-23-39(24-19-36)26-30-14-6-13-29-12-4-5-15-33(29)30)41(27-31-16-17-32(25-37-31)42-22-8-20-38-42)35(44)40(34)21-7-11-28-9-2-1-3-10-28/h1-17,20,22,25H,18-19,21,23-24,26-27H2/b11-7+.

What are the key properties of 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 582.71 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(naphthalen-1-ylmethyl)-3-[(E)-3-phenylprop-2-enyl]-1-[(5-pyrazol-1-yl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 58758859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).