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

C19H34Cl3N3O3 — CID 146118594

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H31N3O3.3ClH/c1-14(2)20-12-16-18(19(24)17(13-23)25-16)22-10-8-21(9-11-22)15-6-4-3-5-7-15;;;/h3-7,14,16-20,23-24H,8-13H2,1-2H3;3*1H/t16-,17+,18+,19-;;;/m1.../s1
InChIKeyHNPPCCNSKMTFDS-UKIJMOLZSA-N
MW458.86 g/mol
LogP1.56
Rot. Bonds6

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride (PubChem CID 146118594) has the molecular formula C19H34Cl3N3O3 and a molecular weight of 458.86 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride
PubChem CID146118594
Molecular FormulaC19H34Cl3N3O3
Molecular Weight458.86 g/mol
Exact Mass457.17
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H31N3O3.3ClH/c1-14(2)20-12-16-18(19(24)17(13-23)25-16)22-10-8-21(9-11-22)15-6-4-3-5-7-15;;;/h3-7,14,16-20,23-24H,8-13H2,1-2H3;3*1H/t16-,17+,18+,19-;;;/m1.../s1
InChIKeyHNPPCCNSKMTFDS-UKIJMOLZSA-N
XLogP1.56
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961891
5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961412
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-morpholin-4-yl-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961377
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577786
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118605
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 51136975
(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 45361257
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
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)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118540

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride (CID 146118594) is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride is CC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride?
The InChIKey is HNPPCCNSKMTFDS-UKIJMOLZSA-N. The full InChI is InChI=1S/C19H31N3O3.3ClH/c1-14(2)20-12-16-18(19(24)17(13-23)25-16)22-10-8-21(9-11-22)15-6-4-3-5-7-15;;;/h3-7,14,16-20,23-24H,8-13H2,1-2H3;3*1H/t16-,17+,18+,19-;;;/m1.../s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride?
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride has a molecular weight of 458.86 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride is sourced from PubChem (CID 146118594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).