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

C26H35N5O3 — CID 54624168

IUPAC(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)Cc1ccccn1
InChIInChI=1S/C26H35N5O3/c1-19-15-31(20(2)18-32)26(33)23-13-21(9-8-12-29(3)4)14-28-25(23)34-24(19)17-30(5)16-22-10-6-7-11-27-22/h6-7,10-11,13-14,19-20,24,32H,12,15-18H2,1-5H3/t19-,20-,24-/m1/s1
InChIKeyLIKPDRZWOCARPJ-YOSAUDMPSA-N
MW465.60 g/mol
LogP1.74
Rot. Bonds7

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

(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54624168) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54624168
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)Cc1ccccn1
InChIInChI=1S/C26H35N5O3/c1-19-15-31(20(2)18-32)26(33)23-13-21(9-8-12-29(3)4)14-28-25(23)34-24(19)17-30(5)16-22-10-6-7-11-27-22/h6-7,10-11,13-14,19-20,24,32H,12,15-18H2,1-5H3/t19-,20-,24-/m1/s1
InChIKeyLIKPDRZWOCARPJ-YOSAUDMPSA-N
XLogP1.74
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54624165
(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 45480072
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630499
(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622524
(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622523
(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-(2-phenylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54629970
(2S,3S)-2-[[benzyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54627846
(2S,3S)-2-[[benzyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54627849
(2S,3S)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621818
(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625245
(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621980
(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625468

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54624168) is (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)Cc1ccccn1.
What is the InChIKey of (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is LIKPDRZWOCARPJ-YOSAUDMPSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-19-15-31(20(2)18-32)26(33)23-13-21(9-8-12-29(3)4)14-28-25(23)34-24(19)17-30(5)16-22-10-6-7-11-27-22/h6-7,10-11,13-14,19-20,24,32H,12,15-18H2,1-5H3/t19-,20-,24-/m1/s1.
What are the key properties of (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 465.60 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54624168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).