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

C28H35N5O4 — CID 54622354

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

N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide (PubChem CID 54622354) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-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)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide
• PubChem CID: 54622354
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1
• InChI: InChI=1S/C28H35N5O4/c1-19-16-33(20(2)18-34)27(35)23-13-22(10-6-9-21-7-4-5-8-21)14-31-26(23)37-25(19)17-32(3)28(36)24-15-29-11-12-30-24/h11-15,19-21,25,34H,4-5,7-9,16-18H2,1-3H3/t19-,20-,25-/m0/s1
• InChIKey: FGPFMIQVQZWJRQ-RLSLOFABSA-N
• XLogP: 2.80
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
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 N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-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)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide (CID 54622354) is N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-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)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-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)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@H]1CN(C)C(=O)c1cnccn1.

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

The InChIKey is FGPFMIQVQZWJRQ-RLSLOFABSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-19-16-33(20(2)18-34)27(35)23-13-22(10-6-9-21-7-4-5-8-21)14-31-26(23)37-25(19)17-32(3)28(36)24-15-29-11-12-30-24/h11-15,19-21,25,34H,4-5,7-9,16-18H2,1-3H3/t19-,20-,25-/m0/s1.

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

N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 54622354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).