(2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C26H32N4O4S — CID 54620787

IUPAC(2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccccn1
InChIInChI=1S/C26H32N4O4S/c1-19-15-30(20(2)18-31)35(32,33)26-10-9-21(22-7-6-11-27-14-22)13-24(26)34-25(19)17-29(3)16-23-8-4-5-12-28-23/h4-14,19-20,25,31H,15-18H2,1-3H3/t19-,20-,25+/m1/s1
InChIKeyAGFVFFRRZABBNN-FHAGJXEFSA-N
MW496.63 g/mol
LogP3.04
Rot. Bonds7

About (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54620787) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54620787
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccccn1
InChIInChI=1S/C26H32N4O4S/c1-19-15-30(20(2)18-31)35(32,33)26-10-9-21(22-7-6-11-27-14-22)13-24(26)34-25(19)17-29(3)16-23-8-4-5-12-28-23/h4-14,19-20,25,31H,15-18H2,1-3H3/t19-,20-,25+/m1/s1
InChIKeyAGFVFFRRZABBNN-FHAGJXEFSA-N
XLogP3.04
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629847
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628318
3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]benzonitrile
CID 54630098
(2R)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621016
(2S)-2-[(4R,5S)-8-bromo-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 46904127
(2S)-4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54622504
2-(dimethylamino)-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54627246
2-(dimethylamino)-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54627249
(2R)-2-[(4R,5S)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618756
(2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621432
1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 54626351
(2S)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619591

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54620787) is (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]1CN(C)Cc1ccccn1.
What is the InChIKey of (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is AGFVFFRRZABBNN-FHAGJXEFSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-19-15-30(20(2)18-31)35(32,33)26-10-9-21(22-7-6-11-27-14-22)13-24(26)34-25(19)17-29(3)16-23-8-4-5-12-28-23/h4-14,19-20,25,31H,15-18H2,1-3H3/t19-,20-,25+/m1/s1.
What are the key properties of (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 496.63 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54620787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).