(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol

C18H29N3O3 — CID 28962394

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol
SMILESCC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNCc2ccccn2)CC1
InChIInChI=1S/C18H29N3O3/c1-13-5-8-21(9-6-13)17-15(24-16(12-22)18(17)23)11-19-10-14-4-2-3-7-20-14/h2-4,7,13,15-19,22-23H,5-6,8-12H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyYUEDWGYVVNFAMV-VSZNYVQBSA-N
MW335.45 g/mol
LogP0.39
Rot. Bonds6

About (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol (PubChem CID 28962394) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol
PubChem CID28962394
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol
SMILESCC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNCc2ccccn2)CC1
InChIInChI=1S/C18H29N3O3/c1-13-5-8-21(9-6-13)17-15(24-16(12-22)18(17)23)11-19-10-14-4-2-3-7-20-14/h2-4,7,13,15-19,22-23H,5-6,8-12H2,1H3/t15-,16+,17+,18-/m1/s1
InChIKeyYUEDWGYVVNFAMV-VSZNYVQBSA-N
XLogP0.39
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol with MolForge

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Related Compounds

2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol
CID 74577984
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 163056883
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]furan-2-carboxamide
CID 74578465
5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
CID 28962406
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28962355
1-(4-methylpiperidin-1-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109014316
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 163054151
3-chloro-4-fluoro-N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 162924683
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
CID 162809083
1-(3,5-dimethoxyphenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]urea
CID 74578491
2-(4-methylazepan-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 63626313

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol (CID 28962394) is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol is CC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNCc2ccccn2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol?
The InChIKey is YUEDWGYVVNFAMV-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13-5-8-21(9-6-13)17-15(24-16(12-22)18(17)23)11-19-10-14-4-2-3-7-20-14/h2-4,7,13,15-19,22-23H,5-6,8-12H2,1H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol has a molecular weight of 335.45 g/mol, XLogP of 0.39, 6 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)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 28962394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).