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

C28H34N4O3 — CID 54625612

IUPAC(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2
InChIInChI=1S/C28H34N4O3/c1-19-7-5-6-8-24(19)23-13-25-27(30-14-23)35-26(17-31(4)16-22-9-11-29-12-10-22)20(2)15-32(28(25)34)21(3)18-33/h5-14,20-21,26,33H,15-18H2,1-4H3/t20-,21-,26-/m1/s1
InChIKeyJCOLJGTTWDEFNT-IPVFLDMMSA-N
MW474.61 g/mol
LogP3.80
Rot. Bonds7

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

(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54625612) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54625612
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2
InChIInChI=1S/C28H34N4O3/c1-19-7-5-6-8-24(19)23-13-25-27(30-14-23)35-26(17-31(4)16-22-9-11-29-12-10-22)20(2)15-32(28(25)34)21(3)18-33/h5-14,20-21,26,33H,15-18H2,1-4H3/t20-,21-,26-/m1/s1
InChIKeyJCOLJGTTWDEFNT-IPVFLDMMSA-N
XLogP3.80
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625610
(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54626772
(2R,3R)-8-bromo-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 54623342
(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625094
(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630517
(2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54628057
(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54631206
(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54628781
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54628782
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54622154
N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54622152
(2S,3R)-8-(cyclohexen-1-yl)-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 54623076

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54625612) is (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2.
What is the InChIKey of (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is JCOLJGTTWDEFNT-IPVFLDMMSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19-7-5-6-8-24(19)23-13-25-27(30-14-23)35-26(17-31(4)16-22-9-11-29-12-10-22)20(2)15-32(28(25)34)21(3)18-33/h5-14,20-21,26,33H,15-18H2,1-4H3/t20-,21-,26-/m1/s1.
What are the key properties of (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 474.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54625612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).