(2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol

C23H27N3O4 — CID 75367005

IUPAC(2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol
SMILESO[C@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CNCc1cccnc1
InChIInChI=1S/C23H27N3O4/c27-22-9-8-20(29-23(22)15-25-14-17-5-4-10-24-13-17)11-18-12-21(30-26-18)16-28-19-6-2-1-3-7-19/h1-7,10,12-13,20,22-23,25,27H,8-9,11,14-16H2/t20-,22-,23+/m0/s1
InChIKeyFSZSMEDPMSMWES-ACIOBRDBSA-N
MW409.49 g/mol
LogP2.89
Rot. Bonds9

About (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol

(2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol (PubChem CID 75367005) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol
PubChem CID75367005
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol
SMILESO[C@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CNCc1cccnc1
InChIInChI=1S/C23H27N3O4/c27-22-9-8-20(29-23(22)15-25-14-17-5-4-10-24-13-17)11-18-12-21(30-26-18)16-28-19-6-2-1-3-7-19/h1-7,10,12-13,20,22-23,25,27H,8-9,11,14-16H2/t20-,22-,23+/m0/s1
InChIKeyFSZSMEDPMSMWES-ACIOBRDBSA-N
XLogP2.89
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol (CID 75367005) is (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol is O[C@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CNCc1cccnc1.
What is the InChIKey of (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol?
The InChIKey is FSZSMEDPMSMWES-ACIOBRDBSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-22-9-8-20(29-23(22)15-25-14-17-5-4-10-24-13-17)11-18-12-21(30-26-18)16-28-19-6-2-1-3-7-19/h1-7,10,12-13,20,22-23,25,27H,8-9,11,14-16H2/t20-,22-,23+/m0/s1.
What are the key properties of (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol?
(2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol has a molecular weight of 409.49 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(pyridin-3-ylmethylamino)methyl]oxan-3-ol is sourced from PubChem (CID 75367005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).