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

C31H36N4O5 — CID 54619662

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

1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (PubChem CID 54619662) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
• PubChem CID: 54619662
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
• SMILES: COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(/C=C/c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)c1
• InChI: InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/b14-13+/t21-,22-,28-/m0/s1
• InChIKey: YCWRHWKUOUGHRQ-QUKGTYAOSA-N
• XLogP: 4.64
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CID 54619662) is 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.

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

The canonical SMILES for 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is COc1cccc(NC(=O)N(C)C[C@@H]2Oc3ncc(/C=C/c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)c1.

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

The InChIKey is YCWRHWKUOUGHRQ-QUKGTYAOSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/b14-13+/t21-,22-,28-/m0/s1.

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

1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea has a molecular weight of 544.65 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54619662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).