(2R,3S)-8-(2-cyclopentylethynyl)-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

C28H36N4O3 — CID 54630918

About (2R,3S)-8-(2-cyclopentylethynyl)-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

(2R,3S)-8-(2-cyclopentylethynyl)-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 (PubChem CID 54630918) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2R,3S)-8-(2-cyclopentylethynyl)-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.

Molecular Properties

• Compound Name: (2R,3S)-8-(2-cyclopentylethynyl)-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
• PubChem CID: 54630918
• Molecular Formula: C28H36N4O3
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.28
• IUPAC Name: (2R,3S)-8-(2-cyclopentylethynyl)-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
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)Cc1ccncc1
• InChI: InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-24(9-8-22-6-4-5-7-22)15-30-27(25)35-26(20)18-31(3)17-23-10-12-29-13-11-23/h10-15,20-22,26,33H,4-7,16-19H2,1-3H3/t20-,21-,26-/m0/s1
• InChIKey: WXQVGVOTGPZGJE-WOVHNISZSA-N
• XLogP: 3.37
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-8-(2-cyclopentylethynyl)-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?

The IUPAC name of (2R,3S)-8-(2-cyclopentylethynyl)-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 54630918) is (2R,3S)-8-(2-cyclopentylethynyl)-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.

What is the SMILES notation for (2R,3S)-8-(2-cyclopentylethynyl)-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?

The canonical SMILES for (2R,3S)-8-(2-cyclopentylethynyl)-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 is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)Cc1ccncc1.

What is the InChIKey of (2R,3S)-8-(2-cyclopentylethynyl)-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?

The InChIKey is WXQVGVOTGPZGJE-WOVHNISZSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-24(9-8-22-6-4-5-7-22)15-30-27(25)35-26(20)18-31(3)17-23-10-12-29-13-11-23/h10-15,20-22,26,33H,4-7,16-19H2,1-3H3/t20-,21-,26-/m0/s1.

What are the key properties of (2R,3S)-8-(2-cyclopentylethynyl)-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?

(2R,3S)-8-(2-cyclopentylethynyl)-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 has a molecular weight of 476.62 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-8-(2-cyclopentylethynyl)-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 is sourced from PubChem (CID 54630918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).