(1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol

C28H37NO4 — CID 70468208

About (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol

(1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol (PubChem CID 70468208) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol.

Molecular Properties

• Compound Name: (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol
• PubChem CID: 70468208
• Molecular Formula: C28H37NO4
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.27
• IUPAC Name: (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol
• SMILES: CO/C=C/C[C@H]1[C@H](N2CCCCC2)[C@@H](O)C[C@H]1OCc1ccc(-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H37NO4/c1-31-18-6-7-25-27(19-26(30)28(25)29-16-4-3-5-17-29)33-20-21-8-10-22(11-9-21)23-12-14-24(32-2)15-13-23/h6,8-15,18,25-28,30H,3-5,7,16-17,19-20H2,1-2H3/b18-6+/t25-,26+,27-,28+/m1/s1
• InChIKey: BZLBDTGUPNYLKB-PNSNCJLJSA-N
• XLogP: 5.03
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol?

The IUPAC name of (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol (CID 70468208) is (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol.

What is the SMILES notation for (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol?

The canonical SMILES for (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol is CO/C=C/C[C@H]1[C@H](N2CCCCC2)[C@@H](O)C[C@H]1OCc1ccc(-c2ccc(OC)cc2)cc1.

What is the InChIKey of (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol?

The InChIKey is BZLBDTGUPNYLKB-PNSNCJLJSA-N. The full InChI is InChI=1S/C28H37NO4/c1-31-18-6-7-25-27(19-26(30)28(25)29-16-4-3-5-17-29)33-20-21-8-10-22(11-9-21)23-12-14-24(32-2)15-13-23/h6,8-15,18,25-28,30H,3-5,7,16-17,19-20H2,1-2H3/b18-6+/t25-,26+,27-,28+/m1/s1.

What are the key properties of (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol?

(1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol has a molecular weight of 451.61 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol is sourced from PubChem (CID 70468208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).