6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide

C30H35N3O — CID 45199739

About 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide

6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45199739) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 45199739
• Molecular Formula: C30H35N3O
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.28
• IUPAC Name: 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: Cc1ccccc1-c1ccc(CN2CCC3(CC2)CC3C(=O)NCCCc2ccncc2)cc1
• InChI: InChI=1S/C30H35N3O/c1-23-5-2-3-7-27(23)26-10-8-25(9-11-26)22-33-19-14-30(15-20-33)21-28(30)29(34)32-16-4-6-24-12-17-31-18-13-24/h2-3,5,7-13,17-18,28H,4,6,14-16,19-22H2,1H3,(H,32,34)
• InChIKey: VJHBRZKQUUZZDF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45199739) is 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide is Cc1ccccc1-c1ccc(CN2CCC3(CC2)CC3C(=O)NCCCc2ccncc2)cc1.

What is the InChIKey of 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is VJHBRZKQUUZZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-23-5-2-3-7-27(23)26-10-8-25(9-11-26)22-33-19-14-30(15-20-33)21-28(30)29(34)32-16-4-6-24-12-17-31-18-13-24/h2-3,5,7-13,17-18,28H,4,6,14-16,19-22H2,1H3,(H,32,34).

What are the key properties of 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide?

6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(2-methylphenyl)phenyl]methyl]-N-(3-pyridin-4-ylpropyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45199739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).