(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol

C30H37N3O3 — CID 45361257

IUPAC(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)C(N2CCN(c3ccccc3)CC2)[C@@H]1O
InChIInChI=1S/C30H37N3O3/c34-23-28-30(35)29(33-18-16-32(17-19-33)26-14-8-3-9-15-26)27(36-28)22-31(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25/h1-15,27-30,34-35H,16-23H2/t27-,28+,29?,30-/m1/s1
InChIKeyUTJQWGZYMNSDKE-LKDZJTDUSA-N
MW487.64 g/mol
LogP3.00
Rot. Bonds9

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

(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol (PubChem CID 45361257) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
PubChem CID45361257
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)C(N2CCN(c3ccccc3)CC2)[C@@H]1O
InChIInChI=1S/C30H37N3O3/c34-23-28-30(35)29(33-18-16-32(17-19-33)26-14-8-3-9-15-26)27(36-28)22-31(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25/h1-15,27-30,34-35H,16-23H2/t27-,28+,29?,30-/m1/s1
InChIKeyUTJQWGZYMNSDKE-LKDZJTDUSA-N
XLogP3.00
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol;trihydrochloride
CID 146118540
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,4S,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 28961215
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride
CID 146118594
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
CID 56774392
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
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride
CID 146118787
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol (CID 45361257) is (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)C(N2CCN(c3ccccc3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is UTJQWGZYMNSDKE-LKDZJTDUSA-N. The full InChI is InChI=1S/C30H37N3O3/c34-23-28-30(35)29(33-18-16-32(17-19-33)26-14-8-3-9-15-26)27(36-28)22-31(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25/h1-15,27-30,34-35H,16-23H2/t27-,28+,29?,30-/m1/s1.
What are the key properties of (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 487.64 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-[(dibenzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 45361257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).