N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide

C26H31N3O5 — CID 54621926

About N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide

N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide (PubChem CID 54621926) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
• PubChem CID: 54621926
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
• SMILES: COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(C)=O)O3)c1
• InChI: InChI=1S/C26H31N3O5/c1-17-14-29(18(2)16-30)26(32)23-12-21(10-9-20-7-6-8-22(11-20)33-5)13-27-25(23)34-24(17)15-28(4)19(3)31/h6-8,11-13,17-18,24,30H,14-16H2,1-5H3/t17-,18-,24-/m1/s1
• InChIKey: TWFLNVXUEZVTID-QZTZHPFYSA-N
• XLogP: 2.19
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	2.19
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 N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide?

The IUPAC name of N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide (CID 54621926) is N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide.

What is the SMILES notation for N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide?

The canonical SMILES for N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide is COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(C)=O)O3)c1.

What is the InChIKey of N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide?

The InChIKey is TWFLNVXUEZVTID-QZTZHPFYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17-14-29(18(2)16-30)26(32)23-12-21(10-9-20-7-6-8-22(11-20)33-5)13-27-25(23)34-24(17)15-28(4)19(3)31/h6-8,11-13,17-18,24,30H,14-16H2,1-5H3/t17-,18-,24-/m1/s1.

What are the key properties of N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide?

N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide has a molecular weight of 465.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 54621926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).