(3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol

C30H44N2O4 — CID 134282554

About (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol

(3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol (PubChem CID 134282554) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
• PubChem CID: 134282554
• Molecular Formula: C30H44N2O4
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.33
• IUPAC Name: (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
• SMILES: Cc1c(OCCCN2CCCC(CO)C2)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C
• InChI: InChI=1S/C30H44N2O4/c1-23-27(9-3-11-29(23)35-18-6-15-31-14-5-8-25(20-31)22-33)28-10-4-12-30(24(28)2)36-19-7-16-32-17-13-26(34)21-32/h3-4,9-12,25-26,33-34H,5-8,13-22H2,1-2H3/t25?,26-/m1/s1
• InChIKey: BOMXRMMXFIFBFN-FXDYGKIASA-N
• XLogP: 4.28
• TPSA: 65.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol (CID 134282554) is (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol is Cc1c(OCCCN2CCCC(CO)C2)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.

What is the InChIKey of (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

The InChIKey is BOMXRMMXFIFBFN-FXDYGKIASA-N. The full InChI is InChI=1S/C30H44N2O4/c1-23-27(9-3-11-29(23)35-18-6-15-31-14-5-8-25(20-31)22-33)28-10-4-12-30(24(28)2)36-19-7-16-32-17-13-26(34)21-32/h3-4,9-12,25-26,33-34H,5-8,13-22H2,1-2H3/t25?,26-/m1/s1.

What are the key properties of (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol?

(3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol has a molecular weight of 496.69 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol is sourced from PubChem (CID 134282554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).