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

C30H33N5O5 — CID 54629375

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

1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (PubChem CID 54629375) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
• PubChem CID: 54629375
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-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#Cc4cccnc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1
• InChI: InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-13-23(11-10-22-7-6-12-31-15-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-8-5-9-25(14-24)39-4/h5-9,12-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21+,27+/m0/s1
• InChIKey: BOVBMDUFFKMRJW-FYQCMVGJSA-N
• XLogP: 3.27
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
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-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?

The IUPAC name of 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea (CID 54629375) is 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-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-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-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#Cc4cccnc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1.

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

The InChIKey is BOVBMDUFFKMRJW-FYQCMVGJSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-13-23(11-10-22-7-6-12-31-15-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-8-5-9-25(14-24)39-4/h5-9,12-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21+,27+/m0/s1.

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

1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea has a molecular weight of 543.62 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-3-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 54629375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).