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

C33H50N2O4 — CID 58246746

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

(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5,5-dimethyl-3-(methylaminomethyl)hexan-1-one (PubChem CID 58246746) has the molecular formula C33H50N2O4 and a molecular weight of 538.77 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5,5-dimethyl-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]-5,5-dimethyl-3-(methylaminomethyl)hexan-1-one
• PubChem CID: 58246746
• Molecular Formula: C33H50N2O4
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.38
• IUPAC Name: (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5,5-dimethyl-3-(methylaminomethyl)hexan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1)CC(C)(C)C
• InChI: InChI=1S/C33H50N2O4/c1-32(2,3)23-26(24-34-4)22-31(36)35-20-13-14-27(25-35)33(37,19-11-12-21-38-5)29-17-9-10-18-30(29)39-28-15-7-6-8-16-28/h6-10,15-18,26-27,34,37H,11-14,19-25H2,1-5H3/t26-,27+,33-/m0/s1
• InChIKey: VPCCFFQBNPOAEO-VCQOIINCSA-N
• XLogP: 6.38
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	6.38
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]-5,5-dimethyl-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]-5,5-dimethyl-3-(methylaminomethyl)hexan-1-one (CID 58246746) is (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5,5-dimethyl-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]-5,5-dimethyl-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]-5,5-dimethyl-3-(methylaminomethyl)hexan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2)C1)CC(C)(C)C.

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

The InChIKey is VPCCFFQBNPOAEO-VCQOIINCSA-N. The full InChI is InChI=1S/C33H50N2O4/c1-32(2,3)23-26(24-34-4)22-31(36)35-20-13-14-27(25-35)33(37,19-11-12-21-38-5)29-17-9-10-18-30(29)39-28-15-7-6-8-16-28/h6-10,15-18,26-27,34,37H,11-14,19-25H2,1-5H3/t26-,27+,33-/m0/s1.

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

(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]-5,5-dimethyl-3-(methylaminomethyl)hexan-1-one has a molecular weight of 538.77 g/mol, XLogP of 6.38, 14 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]-5,5-dimethyl-3-(methylaminomethyl)hexan-1-one is sourced from PubChem (CID 58246746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).