(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C32H37N3O4 — CID 54628158

About (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54628158) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54628158
• Molecular Formula: C32H37N3O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.28
• IUPAC Name: (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2
• InChI: InChI=1S/C32H37N3O4/c1-23-19-35(24(2)22-36)32(37)29-17-26(9-8-16-38-4)18-33-31(29)39-30(23)21-34(3)20-25-12-14-28(15-13-25)27-10-6-5-7-11-27/h5-7,10-15,17-18,23-24,30,36H,16,19-22H2,1-4H3/t23-,24-,30+/m1/s1
• InChIKey: UMMUTWBBHJLYAI-ZLRJYYBNSA-N
• XLogP: 4.10
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.10
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,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54628158) is (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2.

What is the InChIKey of (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is UMMUTWBBHJLYAI-ZLRJYYBNSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-23-19-35(24(2)22-36)32(37)29-17-26(9-8-16-38-4)18-33-31(29)39-30(23)21-34(3)20-25-12-14-28(15-13-25)27-10-6-5-7-11-27/h5-7,10-15,17-18,23-24,30,36H,16,19-22H2,1-4H3/t23-,24-,30+/m1/s1.

What are the key properties of (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 527.67 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54628158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).