[(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone

C30H37N3O2 — CID 42277091

About [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone

[(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 42277091) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
• PubChem CID: 42277091
• Molecular Formula: C30H37N3O2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.29
• IUPAC Name: [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
• SMILES: CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H37N3O2/c1-29(2,35)13-12-24-8-10-25(11-9-24)23-31-16-14-30(15-17-31)22-27(30)28(34)33-20-18-32(19-21-33)26-6-4-3-5-7-26/h3-11,27,35H,14-23H2,1-2H3/t27-/m1/s1
• InChIKey: WFMVJVXEJJWBKZ-HHHXNRCGSA-N
• XLogP: 3.76
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The IUPAC name of [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 42277091) is [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone.

What is the SMILES notation for [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The canonical SMILES for [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone is CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1.

What is the InChIKey of [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The InChIKey is WFMVJVXEJJWBKZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-29(2,35)13-12-24-8-10-25(11-9-24)23-31-16-14-30(15-17-31)22-27(30)28(34)33-20-18-32(19-21-33)26-6-4-3-5-7-26/h3-11,27,35H,14-23H2,1-2H3/t27-/m1/s1.

What are the key properties of [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?

[(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 471.65 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 42277091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).