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

C30H36N4O7 — CID 54620409

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

3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (PubChem CID 54620409) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• PubChem CID: 54620409
• Molecular Formula: C30H36N4O7
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.26
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H36N4O7/c1-19-15-34(20(2)17-35)28(36)23-12-21(8-11-30(38)9-4-5-10-30)14-31-27(23)41-26(19)16-33(3)29(37)32-22-6-7-24-25(13-22)40-18-39-24/h6-7,12-14,19-20,26,35,38H,4-5,9-10,15-18H2,1-3H3,(H,32,37)/t19-,20+,26-/m1/s1
• InChIKey: WCJQFRWNTDHDNX-BVFVYWQFSA-N
• XLogP: 2.85
• TPSA: 133.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (CID 54620409) is 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is WCJQFRWNTDHDNX-BVFVYWQFSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-19-15-34(20(2)17-35)28(36)23-12-21(8-11-30(38)9-4-5-10-30)14-31-27(23)41-26(19)16-33(3)29(37)32-22-6-7-24-25(13-22)40-18-39-24/h6-7,12-14,19-20,26,35,38H,4-5,9-10,15-18H2,1-3H3,(H,32,37)/t19-,20+,26-/m1/s1.

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

3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 564.64 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 54620409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).