5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol

C22H41ClN4O3 — CID 163135787

IUPAC5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOCC1OC(CNCC2CCCC(Cl)C2)C(N2CCN(C3CCCCN3)CC2)C1O
InChIInChI=1S/C22H41ClN4O3/c23-17-5-3-4-16(12-17)13-24-14-18-21(22(29)19(15-28)30-18)27-10-8-26(9-11-27)20-6-1-2-7-25-20/h16-22,24-25,28-29H,1-15H2
InChIKeyXXUJRQJZTONJDF-UHFFFAOYSA-N
MW445.05 g/mol
LogP0.58
Rot. Bonds7

About 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol

5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 163135787) has the molecular formula C22H41ClN4O3 and a molecular weight of 445.05 g/mol. Its IUPAC name is 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID163135787
Molecular FormulaC22H41ClN4O3
Molecular Weight445.05 g/mol
Exact Mass444.29
IUPAC Name5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOCC1OC(CNCC2CCCC(Cl)C2)C(N2CCN(C3CCCCN3)CC2)C1O
InChIInChI=1S/C22H41ClN4O3/c23-17-5-3-4-16(12-17)13-24-14-18-21(22(29)19(15-28)30-18)27-10-8-26(9-11-27)20-6-1-2-7-25-20/h16-22,24-25,28-29H,1-15H2
InChIKeyXXUJRQJZTONJDF-UHFFFAOYSA-N
XLogP0.58
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163181564
2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163141898
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 163161433
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide
CID 163153025
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]acetamide
CID 163173521
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 163152481
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide
CID 163149321
5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
CID 146118858
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide
CID 163173261
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-morpholin-4-yl-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961377
N-[(3-chlorocyclopentyl)methyl]-1-cyclohexylmethanamine
CID 106121204

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 163135787) is 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol is OCC1OC(CNCC2CCCC(Cl)C2)C(N2CCN(C3CCCCN3)CC2)C1O.
What is the InChIKey of 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is XXUJRQJZTONJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClN4O3/c23-17-5-3-4-16(12-17)13-24-14-18-21(22(29)19(15-28)30-18)27-10-8-26(9-11-27)20-6-1-2-7-25-20/h16-22,24-25,28-29H,1-15H2.
What are the key properties of 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 445.05 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 163135787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).