1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea

C27H34N4O6 — CID 54627920

About 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea

1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 54627920) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 54627920
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea
• SMILES: COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#C[C@H](C)O)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C27H34N4O6/c1-17-14-31(18(2)16-32)26(34)23-12-20(7-6-19(3)33)13-28-25(23)37-24(17)15-30(4)27(35)29-21-8-10-22(36-5)11-9-21/h8-13,17-19,24,32-33H,14-16H2,1-5H3,(H,29,35)/t17-,18+,19-,24-/m0/s1
• InChIKey: KYMGWFOXQLRQNH-YDLHNXBPSA-N
• XLogP: 2.21
• TPSA: 124.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
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 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea (CID 54627920) is 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea.

What is the SMILES notation for 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(C#C[C@H](C)O)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea?

The InChIKey is KYMGWFOXQLRQNH-YDLHNXBPSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-17-14-31(18(2)16-32)26(34)23-12-20(7-6-19(3)33)13-28-25(23)37-24(17)15-30(4)27(35)29-21-8-10-22(36-5)11-9-21/h8-13,17-19,24,32-33H,14-16H2,1-5H3,(H,29,35)/t17-,18+,19-,24-/m0/s1.

What are the key properties of 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea?

1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 510.59 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S)-8-[(3S)-3-hydroxybut-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]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54627920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).