(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

C26H32N4O3 — CID 54621818

IUPAC(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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(C#CC3CC3)cc2C1=O
InChIInChI=1S/C26H32N4O3/c1-18-14-30(19(2)17-31)26(32)23-12-21(10-9-20-7-8-20)13-28-25(23)33-24(18)16-29(3)15-22-6-4-5-11-27-22/h4-6,11-13,18-20,24,31H,7-8,14-17H2,1-3H3/t18-,19+,24+/m0/s1
InChIKeyKGZAQRCUJDLPFK-XLNZFTOWSA-N
MW448.57 g/mol
LogP2.59
Rot. Bonds6

About (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

(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 (PubChem CID 54621818) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54621818
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(C#CC3CC3)cc2C1=O
InChIInChI=1S/C26H32N4O3/c1-18-14-30(19(2)17-31)26(32)23-12-21(10-9-20-7-8-20)13-28-25(23)33-24(18)16-29(3)15-22-6-4-5-11-27-22/h4-6,11-13,18-20,24,31H,7-8,14-17H2,1-3H3/t18-,19+,24+/m0/s1
InChIKeyKGZAQRCUJDLPFK-XLNZFTOWSA-N
XLogP2.59
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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)-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
N-[[(2S,3S)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-2-ylacetamide
CID 54628583
(2S,3S)-8-(2-cyclopropylethynyl)-5-[(2S)-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 54621427
N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-2-ylacetamide
CID 54630976
2-[[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54622624
(2S,3S)-8-(2-cyclopropylethynyl)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621387

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2ncc(C#CC3CC3)cc2C1=O.
What is the InChIKey of (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?
The InChIKey is KGZAQRCUJDLPFK-XLNZFTOWSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-14-30(19(2)17-31)26(32)23-12-21(10-9-20-7-8-20)13-28-25(23)33-24(18)16-29(3)15-22-6-4-5-11-27-22/h4-6,11-13,18-20,24,31H,7-8,14-17H2,1-3H3/t18-,19+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.57 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54621818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).