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

C21H41N5O3 — CID 163141898

IUPAC2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESCN1CCC(NCC2OC(CO)C(O)C2N2CCN(C3CCCCN3)CC2)CC1
InChIInChI=1S/C21H41N5O3/c1-24-8-5-16(6-9-24)23-14-17-20(21(28)18(15-27)29-17)26-12-10-25(11-13-26)19-4-2-3-7-22-19/h16-23,27-28H,2-15H2,1H3
InChIKeyLRVRKZHMHSPFDV-UHFFFAOYSA-N
MW411.59 g/mol
LogP-1.12
Rot. Bonds6

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

2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 163141898) has the molecular formula C21H41N5O3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID163141898
Molecular FormulaC21H41N5O3
Molecular Weight411.59 g/mol
Exact Mass411.32
IUPAC Name2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESCN1CCC(NCC2OC(CO)C(O)C2N2CCN(C3CCCCN3)CC2)CC1
InChIInChI=1S/C21H41N5O3/c1-24-8-5-16(6-9-24)23-14-17-20(21(28)18(15-27)29-17)26-12-10-25(11-13-26)19-4-2-3-7-22-19/h16-23,27-28H,2-15H2,1H3
InChIKeyLRVRKZHMHSPFDV-UHFFFAOYSA-N
XLogP-1.12
TPSA83.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol with MolForge

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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
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 163161433
5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163135787
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
(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,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 162796907
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
CID 146118858
1-methyl-N-(piperidin-2-ylmethyl)piperidin-4-amine
CID 106633123
2-(4-methylpiperazin-1-yl)azepane
CID 57005564
1-methyl-4-[(2S)-pyrrolidin-2-yl]piperazine
CID 129370918
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
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-morpholin-4-yl-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961377

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 163141898) is 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol is CN1CCC(NCC2OC(CO)C(O)C2N2CCN(C3CCCCN3)CC2)CC1.
What is the InChIKey of 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is LRVRKZHMHSPFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O3/c1-24-8-5-16(6-9-24)23-14-17-20(21(28)18(15-27)29-17)26-12-10-25(11-13-26)19-4-2-3-7-22-19/h16-23,27-28H,2-15H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 411.59 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 163141898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).