(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol

C25H33Cl2N3O3 — CID 28961242

About (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961242) has the molecular formula C25H33Cl2N3O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
• PubChem CID: 28961242
• Molecular Formula: C25H33Cl2N3O3
• Molecular Weight: 494.46 g/mol
• Exact Mass: 493.19
• IUPAC Name: (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
• SMILES: CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(Cl)cc2)Cc2cccc(Cl)c2)CC1
• InChI: InChI=1S/C25H33Cl2N3O3/c1-28-9-11-30(12-10-28)24-22(33-23(17-31)25(24)32)16-29(14-18-5-7-20(26)8-6-18)15-19-3-2-4-21(27)13-19/h2-8,13,22-25,31-32H,9-12,14-17H2,1H3/t22-,23+,24+,25-/m1/s1
• InChIKey: SSJZUVYFPYSYQA-WSOYEBOPSA-N
• XLogP: 2.73
• TPSA: 59.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.46
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?

The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol (CID 28961242) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol.

What is the SMILES notation for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?

The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol is CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(Cl)cc2)Cc2cccc(Cl)c2)CC1.

What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?

The InChIKey is SSJZUVYFPYSYQA-WSOYEBOPSA-N. The full InChI is InChI=1S/C25H33Cl2N3O3/c1-28-9-11-30(12-10-28)24-22(33-23(17-31)25(24)32)16-29(14-18-5-7-20(26)8-6-18)15-19-3-2-4-21(27)13-19/h2-8,13,22-25,31-32H,9-12,14-17H2,1H3/t22-,23+,24+,25-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol?

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 494.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).