(3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one

C26H43ClN2O4 — CID 58247100

About (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one

(3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one (PubChem CID 58247100) has the molecular formula C26H43ClN2O4 and a molecular weight of 483.09 g/mol. Its IUPAC name is (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one.

Molecular Properties

• Compound Name: (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one
• PubChem CID: 58247100
• Molecular Formula: C26H43ClN2O4
• Molecular Weight: 483.09 g/mol
• Exact Mass: 482.29
• IUPAC Name: (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1)[C@@H](O)C(C)C
• InChI: InChI=1S/C26H43ClN2O4/c1-19(2)25(31)20(17-28-3)15-24(30)29-13-8-10-22(18-29)26(32,12-5-6-14-33-4)21-9-7-11-23(27)16-21/h7,9,11,16,19-20,22,25,28,31-32H,5-6,8,10,12-15,17-18H2,1-4H3/t20-,22-,25+,26-/m1/s1
• InChIKey: TZPCSLOVHLTTAK-XWKNNNPKSA-N
• XLogP: 3.83
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.09
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
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,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one?

The IUPAC name of (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one (CID 58247100) is (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one.

What is the SMILES notation for (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one?

The canonical SMILES for (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1)[C@@H](O)C(C)C.

What is the InChIKey of (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one?

The InChIKey is TZPCSLOVHLTTAK-XWKNNNPKSA-N. The full InChI is InChI=1S/C26H43ClN2O4/c1-19(2)25(31)20(17-28-3)15-24(30)29-13-8-10-22(18-29)26(32,12-5-6-14-33-4)21-9-7-11-23(27)16-21/h7,9,11,16,19-20,22,25,28,31-32H,5-6,8,10,12-15,17-18H2,1-4H3/t20-,22-,25+,26-/m1/s1.

What are the key properties of (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one?

(3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one has a molecular weight of 483.09 g/mol, XLogP of 3.83, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one is sourced from PubChem (CID 58247100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).