N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide

C27H28N6O4 — CID 54630143

About N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide

N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide (PubChem CID 54630143) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide
• PubChem CID: 54630143
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2ncc(C#Cc3ccccn3)cc2C1=O
• InChI: InChI=1S/C27H28N6O4/c1-18-15-33(19(2)17-34)26(35)22-12-20(7-8-21-6-4-5-9-29-21)13-31-25(22)37-24(18)16-32(3)27(36)23-14-28-10-11-30-23/h4-6,9-14,18-19,24,34H,15-17H2,1-3H3/t18-,19+,24-/m0/s1
• InChIKey: RRXGDCXZSZGLAN-GLDPYIMESA-N
• XLogP: 1.66
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide?

The IUPAC name of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide (CID 54630143) is N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide.

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

The canonical SMILES for N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2ncc(C#Cc3ccccn3)cc2C1=O.

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

The InChIKey is RRXGDCXZSZGLAN-GLDPYIMESA-N. The full InChI is InChI=1S/C27H28N6O4/c1-18-15-33(19(2)17-34)26(35)22-12-20(7-8-21-6-4-5-9-29-21)13-31-25(22)37-24(18)16-32(3)27(36)23-14-28-10-11-30-23/h4-6,9-14,18-19,24,34H,15-17H2,1-3H3/t18-,19+,24-/m0/s1.

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

N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-2-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 54630143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).