(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol

C19H31N3O4 — CID 28962298

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
SMILESCN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1
InChIInChI=1S/C19H31N3O4/c1-22(9-5-14-4-2-3-8-20-14)18-16(26-17(13-23)19(18)24)12-21-15-6-10-25-11-7-15/h2-4,8,15-19,21,23-24H,5-7,9-13H2,1H3/t16-,17+,18+,19-/m1/s1
InChIKeyFOJJSBBXTXCBLG-YDZRNGNQSA-N
MW365.47 g/mol
LogP-0.19
Rot. Bonds8

About (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol (PubChem CID 28962298) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
PubChem CID28962298
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
SMILESCN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1
InChIInChI=1S/C19H31N3O4/c1-22(9-5-14-4-2-3-8-20-14)18-16(26-17(13-23)19(18)24)12-21-15-6-10-25-11-7-15/h2-4,8,15-19,21,23-24H,5-7,9-13H2,1H3/t16-,17+,18+,19-/m1/s1
InChIKeyFOJJSBBXTXCBLG-YDZRNGNQSA-N
XLogP-0.19
TPSA87.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol (CID 28962298) is (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol is CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC1CCOCC1.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
The InChIKey is FOJJSBBXTXCBLG-YDZRNGNQSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-22(9-5-14-4-2-3-8-20-14)18-16(26-17(13-23)19(18)24)12-21-15-6-10-25-11-7-15/h2-4,8,15-19,21,23-24H,5-7,9-13H2,1H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol has a molecular weight of 365.47 g/mol, XLogP of -0.19, 8 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-[methyl(2-pyridin-2-ylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 28962298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).