(2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol

C15H27N5O2 — CID 125417665

IUPAC(2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol
SMILESCN1CCN(C[C@@H]2OC[C@H](NCc3nccn3C)[C@H]2O)CC1
InChIInChI=1S/C15H27N5O2/c1-18-5-7-20(8-6-18)10-13-15(21)12(11-22-13)17-9-14-16-3-4-19(14)2/h3-4,12-13,15,17,21H,5-11H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyQEFCSKALTBWQKU-KCQAQPDRSA-N
MW309.41 g/mol
LogP-1.11
Rot. Bonds5

About (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol

(2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol (PubChem CID 125417665) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol
PubChem CID125417665
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Name(2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol
SMILESCN1CCN(C[C@@H]2OC[C@H](NCc3nccn3C)[C@H]2O)CC1
InChIInChI=1S/C15H27N5O2/c1-18-5-7-20(8-6-18)10-13-15(21)12(11-22-13)17-9-14-16-3-4-19(14)2/h3-4,12-13,15,17,21H,5-11H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyQEFCSKALTBWQKU-KCQAQPDRSA-N
XLogP-1.11
TPSA65.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol with MolForge

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Related Compounds

(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
CID 125417535
N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]-3,3-dimethylbutanamide
CID 75536529
4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide
CID 75536647
N-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]-4-methoxybenzamide
CID 125417422
N-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]thiophene-2-carboxamide
CID 125417244
N-[(1-methylimidazol-2-yl)methyl]cyclobutanamine
CID 62415731
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]cyclohexan-1-amine
CID 43088207
1-(3-chlorophenyl)-3-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]urea
CID 125416955
N-[(1-methylimidazol-2-yl)methyl]-2-propylcyclopropan-1-amine;hydrochloride
CID 115664709
N-[(1-methylimidazol-2-yl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 78928226
2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclohexan-1-amine
CID 61466819
1-tert-butyl-N-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 62351182

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol?
The IUPAC name of (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol (CID 125417665) is (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol is CN1CCN(C[C@@H]2OC[C@H](NCc3nccn3C)[C@H]2O)CC1.
What is the InChIKey of (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol?
The InChIKey is QEFCSKALTBWQKU-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-18-5-7-20(8-6-18)10-13-15(21)12(11-22-13)17-9-14-16-3-4-19(14)2/h3-4,12-13,15,17,21H,5-11H2,1-2H3/t12-,13-,15+/m0/s1.
What are the key properties of (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol?
(2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol has a molecular weight of 309.41 g/mol, XLogP of -1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol is sourced from PubChem (CID 125417665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).