(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one

C31H43NO4 — CID 67538407

About (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one

(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one (PubChem CID 67538407) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one
• PubChem CID: 67538407
• Molecular Formula: C31H43NO4
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.32
• IUPAC Name: (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one
• SMILES: CCCCCCCOc1cccc(C[C@@H]2C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)c1
• InChI: InChI=1S/C31H43NO4/c1-3-4-5-6-9-17-35-28-14-10-11-23(19-28)18-25-20-26(22-32-31(25)33)24-15-16-29(34-2)30(21-24)36-27-12-7-8-13-27/h10-11,14-16,19,21,25-27H,3-9,12-13,17-18,20,22H2,1-2H3,(H,32,33)/t25-,26-/m1/s1
• InChIKey: AHEORZCIMGUFPM-CLJLJLNGSA-N
• XLogP: 6.83
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one?

The IUPAC name of (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one (CID 67538407) is (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one.

What is the SMILES notation for (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one?

The canonical SMILES for (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one is CCCCCCCOc1cccc(C[C@@H]2C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)c1.

What is the InChIKey of (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one?

The InChIKey is AHEORZCIMGUFPM-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H43NO4/c1-3-4-5-6-9-17-35-28-14-10-11-23(19-28)18-25-20-26(22-32-31(25)33)24-15-16-29(34-2)30(21-24)36-27-12-7-8-13-27/h10-11,14-16,19,21,25-27H,3-9,12-13,17-18,20,22H2,1-2H3,(H,32,33)/t25-,26-/m1/s1.

What are the key properties of (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one?

(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one has a molecular weight of 493.69 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 67538407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).