N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C28H33N3O6 — CID 54618618

About N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 54618618) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 54618618
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18-,25-/m1/s1
• InChIKey: PGLSEMLPCXRKER-QJMRKGMQSA-N
• XLogP: 3.37
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 54618618) is N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is PGLSEMLPCXRKER-QJMRKGMQSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18-,25-/m1/s1.

What are the key properties of N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?

N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54618618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).