1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

C31H36N4O5 — CID 44505712

About 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea

1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (PubChem CID 44505712) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
• PubChem CID: 44505712
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ncc(C#CC(C)(C)O)cc2C1=O
• InChI: InChI=1S/C31H36N4O5/c1-20-17-35(21(2)19-36)29(37)25-15-22(13-14-31(3,4)39)16-32-28(25)40-27(20)18-34(5)30(38)33-26-12-8-10-23-9-6-7-11-24(23)26/h6-12,15-16,20-21,27,36,39H,17-19H2,1-5H3,(H,33,38)/t20-,21+,27-/m0/s1
• InChIKey: OODRSACWMMZXDC-ISCCLHIJSA-N
• XLogP: 3.74
• TPSA: 115.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
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 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?

The IUPAC name of 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (CID 44505712) is 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ncc(C#CC(C)(C)O)cc2C1=O.

What is the InChIKey of 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea?

The InChIKey is OODRSACWMMZXDC-ISCCLHIJSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-20-17-35(21(2)19-36)29(37)25-15-22(13-14-31(3,4)39)16-32-28(25)40-27(20)18-34(5)30(38)33-26-12-8-10-23-9-6-7-11-24(23)26/h6-12,15-16,20-21,27,36,39H,17-19H2,1-5H3,(H,33,38)/t20-,21+,27-/m0/s1.

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

1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 544.65 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 44505712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).