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

C28H36N4O4 — CID 54627186

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

(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54627186) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54627186
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-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#CC3(O)CCCC3)cnc2O[C@H]1CN(C)Cc1cccnc1
• InChI: InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-13-22(8-11-28(35)9-4-5-10-28)15-30-26(24)36-25(20)18-31(3)17-23-7-6-12-29-14-23/h6-7,12-15,20-21,25,33,35H,4-5,9-10,16-19H2,1-3H3/t20-,21+,25+/m1/s1
• InChIKey: ZBGUQPOYGJZIRD-CZSZKKDXSA-N
• XLogP: 2.49
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54627186) is (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-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#CC3(O)CCCC3)cnc2O[C@H]1CN(C)Cc1cccnc1.

What is the InChIKey of (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is ZBGUQPOYGJZIRD-CZSZKKDXSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-13-22(8-11-28(35)9-4-5-10-28)15-30-26(24)36-25(20)18-31(3)17-23-7-6-12-29-14-23/h6-7,12-15,20-21,25,33,35H,4-5,9-10,16-19H2,1-3H3/t20-,21+,25+/m1/s1.

What are the key properties of (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 492.62 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54627186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).