[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone

C33H41NO2 — CID 91530189

About [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone

[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 91530189) has the molecular formula C33H41NO2 and a molecular weight of 483.70 g/mol. Its IUPAC name is [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone
• PubChem CID: 91530189
• Molecular Formula: C33H41NO2
• Molecular Weight: 483.70 g/mol
• Exact Mass: 483.31
• IUPAC Name: [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone
• SMILES: Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CCc4cccc(C(=O)N5CCCCC5)c4)=C[C@H]3C[C@H]2O)c1
• InChI: InChI=1S/C33H41NO2/c1-24-9-7-11-25(19-24)10-3-4-14-30-31-22-27(21-29(31)23-32(30)35)16-15-26-12-8-13-28(20-26)33(36)34-17-5-2-6-18-34/h4,7-9,11-14,19-21,29-32,35H,2-3,5-6,10,15-18,22-23H2,1H3/t29-,30+,31-,32+/m0/s1
• InChIKey: MHNCVCGTAFAULC-MLMSKLGMSA-N
• XLogP: 6.69
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone?

The IUPAC name of [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone (CID 91530189) is [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone?

The canonical SMILES for [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CCc4cccc(C(=O)N5CCCCC5)c4)=C[C@H]3C[C@H]2O)c1.

What is the InChIKey of [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone?

The InChIKey is MHNCVCGTAFAULC-MLMSKLGMSA-N. The full InChI is InChI=1S/C33H41NO2/c1-24-9-7-11-25(19-24)10-3-4-14-30-31-22-27(21-29(31)23-32(30)35)16-15-26-12-8-13-28(20-26)33(36)34-17-5-2-6-18-34/h4,7-9,11-14,19-21,29-32,35H,2-3,5-6,10,15-18,22-23H2,1H3/t29-,30+,31-,32+/m0/s1.

What are the key properties of [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone?

[3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 483.70 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 91530189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).