(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride

C17H34Cl2N2O5 — CID 146118726

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1.Cl.Cl
InChIInChI=1S/C17H32N2O5.2ClH/c1-22-11-13-3-2-6-19(13)16-14(24-15(10-20)17(16)21)9-18-12-4-7-23-8-5-12;;/h12-18,20-21H,2-11H2,1H3;2*1H/t13-,14-,15+,16+,17-;;/m1../s1
InChIKeyJCGAQFDAOPZLKW-ZVXGTHRXSA-N
MW417.37 g/mol
LogP0.20
Rot. Bonds7

About (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride (PubChem CID 146118726) has the molecular formula C17H34Cl2N2O5 and a molecular weight of 417.37 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
PubChem CID146118726
Molecular FormulaC17H34Cl2N2O5
Molecular Weight417.37 g/mol
Exact Mass416.18
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1.Cl.Cl
InChIInChI=1S/C17H32N2O5.2ClH/c1-22-11-13-3-2-6-19(13)16-14(24-15(10-20)17(16)21)9-18-12-4-7-23-8-5-12;;/h12-18,20-21H,2-11H2,1H3;2*1H/t13-,14-,15+,16+,17-;;/m1../s1
InChIKeyJCGAQFDAOPZLKW-ZVXGTHRXSA-N
XLogP0.20
TPSA83.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride with MolForge

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Related Compounds

N-[[4-hydroxy-5-(hydroxymethyl)-3-[2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide
CID 74578051
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
CID 146118858
1-(3-chlorophenyl)-3-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]urea
CID 162796901
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162810372
2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163181564
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(propyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118843
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]-2-methoxyacetamide;hydrochloride
CID 146118565
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-morpholin-4-yl-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961377
2-(methoxymethyl)-1-(oxetan-3-yl)pyrrolidine
CID 147106850
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118881
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-2-methoxyacetamide;hydrochloride
CID 146118634
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]oxan-4-amine
CID 93218125

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride (CID 146118726) is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride is COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1.Cl.Cl.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The InChIKey is JCGAQFDAOPZLKW-ZVXGTHRXSA-N. The full InChI is InChI=1S/C17H32N2O5.2ClH/c1-22-11-13-3-2-6-19(13)16-14(24-15(10-20)17(16)21)9-18-12-4-7-23-8-5-12;;/h12-18,20-21H,2-11H2,1H3;2*1H/t13-,14-,15+,16+,17-;;/m1../s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride?
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride has a molecular weight of 417.37 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride is sourced from PubChem (CID 146118726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).