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3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile

C28H31N5O3 — CID 54618107

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)Cc1cccnc1
InChIInChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20+,26+/m1/s1
InChIKeyZNOUXTLFAUQIIE-GOHWNWGWSA-N
MW485.59 g/mol
LogP3.37
Rot. Bonds7

About 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile

3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile (PubChem CID 54618107) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
PubChem CID54618107
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)Cc1cccnc1
InChIInChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20+,26+/m1/s1
InChIKeyZNOUXTLFAUQIIE-GOHWNWGWSA-N
XLogP3.37
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?
The IUPAC name of 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile (CID 54618107) is 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile.
What is the SMILES notation for 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?
The canonical SMILES for 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)Cc1cccnc1.
What is the InChIKey of 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?
The InChIKey is ZNOUXTLFAUQIIE-GOHWNWGWSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20+,26+/m1/s1.
What are the key properties of 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?
3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile has a molecular weight of 485.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile is sourced from PubChem (CID 54618107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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