(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride

C23H33Cl4N3O3 — CID 146118605

IUPAC(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
SMILESCl.Cl.Cl.OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O
InChIInChI=1S/C23H30ClN3O3.3ClH/c24-18-6-4-5-17(13-18)14-25-15-20-22(23(29)21(16-28)30-20)27-11-9-26(10-12-27)19-7-2-1-3-8-19;;;/h1-8,13,20-23,25,28-29H,9-12,14-16H2;3*1H/t20-,21+,22+,23-;;;/m1.../s1
InChIKeyPCKBFGWVGMNYSQ-PMHPENFQSA-N
MW541.35 g/mol
LogP3.01
Rot. Bonds7

About (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride (PubChem CID 146118605) has the molecular formula C23H33Cl4N3O3 and a molecular weight of 541.35 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
PubChem CID146118605
Molecular FormulaC23H33Cl4N3O3
Molecular Weight541.35 g/mol
Exact Mass539.13
IUPAC Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
SMILESCl.Cl.Cl.OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O
InChIInChI=1S/C23H30ClN3O3.3ClH/c24-18-6-4-5-17(13-18)14-25-15-20-22(23(29)21(16-28)30-20)27-11-9-26(10-12-27)19-7-2-1-3-8-19;;;/h1-8,13,20-23,25,28-29H,9-12,14-16H2;3*1H/t20-,21+,22+,23-;;;/m1.../s1
InChIKeyPCKBFGWVGMNYSQ-PMHPENFQSA-N
XLogP3.01
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride with MolForge

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Related Compounds

5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835
(2S,3S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 45361280
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118593
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride
CID 146118594
(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 45361257
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961412
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
(2S,3S,4S,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 28961215
2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 75614977
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118680
4-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 75112047

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride?
The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride (CID 146118605) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride is Cl.Cl.Cl.OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3ccccc3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride?
The InChIKey is PCKBFGWVGMNYSQ-PMHPENFQSA-N. The full InChI is InChI=1S/C23H30ClN3O3.3ClH/c24-18-6-4-5-17(13-18)14-25-15-20-22(23(29)21(16-28)30-20)27-11-9-26(10-12-27)19-7-2-1-3-8-19;;;/h1-8,13,20-23,25,28-29H,9-12,14-16H2;3*1H/t20-,21+,22+,23-;;;/m1.../s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride?
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride has a molecular weight of 541.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride is sourced from PubChem (CID 146118605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).