(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride

C16H32Cl2N2O4 — CID 146118858

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
SMILESCl.Cl.OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCCCC2)[C@@H]1O
InChIInChI=1S/C16H30N2O4.2ClH/c19-11-14-16(20)15(18-6-2-1-3-7-18)13(22-14)10-17-12-4-8-21-9-5-12;;/h12-17,19-20H,1-11H2;2*1H/t13-,14+,15+,16-;;/m1../s1
InChIKeyCXCHXMXZFHWRPZ-GANFQJSASA-N
MW387.35 g/mol
LogP0.57
Rot. Bonds5

About (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride (PubChem CID 146118858) has the molecular formula C16H32Cl2N2O4 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
PubChem CID146118858
Molecular FormulaC16H32Cl2N2O4
Molecular Weight387.35 g/mol
Exact Mass386.17
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
SMILESCl.Cl.OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCCCC2)[C@@H]1O
InChIInChI=1S/C16H30N2O4.2ClH/c19-11-14-16(20)15(18-6-2-1-3-7-18)13(22-14)10-17-12-4-8-21-9-5-12;;/h12-17,19-20H,1-11H2;2*1H/t13-,14+,15+,16-;;/m1../s1
InChIKeyCXCHXMXZFHWRPZ-GANFQJSASA-N
XLogP0.57
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride (CID 146118858) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride is Cl.Cl.OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCCCC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride?
The InChIKey is CXCHXMXZFHWRPZ-GANFQJSASA-N. The full InChI is InChI=1S/C16H30N2O4.2ClH/c19-11-14-16(20)15(18-6-2-1-3-7-18)13(22-14)10-17-12-4-8-21-9-5-12;;/h12-17,19-20H,1-11H2;2*1H/t13-,14+,15+,16-;;/m1../s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride has a molecular weight of 387.35 g/mol, XLogP of 0.57, 5 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)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride is sourced from PubChem (CID 146118858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).