(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one

C32H48N2O4 — CID 58246902

About (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one

(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one (PubChem CID 58246902) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one
• PubChem CID: 58246902
• Molecular Formula: C32H48N2O4
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.36
• IUPAC Name: (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1)CC(C)C
• InChI: InChI=1S/C32H48N2O4/c1-25(2)21-26(23-33-3)22-31(35)34-19-12-13-27(24-34)32(36,18-10-11-20-37-4)29-16-8-9-17-30(29)38-28-14-6-5-7-15-28/h5-9,14-17,25-27,33,36H,10-13,18-24H2,1-4H3/t26-,27-,32+/m1/s1
• InChIKey: QEFGBLYYOTWCPM-BQUQFXLMSA-N
• XLogP: 5.99
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one (CID 58246902) is (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one.

What is the SMILES notation for (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The canonical SMILES for (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1)CC(C)C.

What is the InChIKey of (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The InChIKey is QEFGBLYYOTWCPM-BQUQFXLMSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-25(2)21-26(23-33-3)22-31(35)34-19-12-13-27(24-34)32(36,18-10-11-20-37-4)29-16-8-9-17-30(29)38-28-14-6-5-7-15-28/h5-9,14-17,25-27,33,36H,10-13,18-24H2,1-4H3/t26-,27-,32+/m1/s1.

What are the key properties of (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one has a molecular weight of 524.75 g/mol, XLogP of 5.99, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one is sourced from PubChem (CID 58246902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).