N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide

C26H36N4O5 — CID 54655146

About N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide

N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide (PubChem CID 54655146) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
• PubChem CID: 54655146
• Molecular Formula: C26H36N4O5
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.27
• IUPAC Name: N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
• SMILES: CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCN3CCCC3)CC[C@H]21
• InChI: InChI=1S/C26H36N4O5/c1-29-21-8-7-19(15-24(31)27-10-13-30-11-2-3-12-30)35-23(21)16-34-22-9-6-18(14-20(22)26(29)33)28-25(32)17-4-5-17/h6,9,14,17,19,21,23H,2-5,7-8,10-13,15-16H2,1H3,(H,27,31)(H,28,32)/t19-,21+,23+/m0/s1
• InChIKey: DJWUINUNXYVHRW-XKCSPQBFSA-N
• XLogP: 2.02
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide (CID 54655146) is N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide is CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@H](CC(=O)NCCN3CCCC3)CC[C@H]21.

What is the InChIKey of N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide?

The InChIKey is DJWUINUNXYVHRW-XKCSPQBFSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-29-21-8-7-19(15-24(31)27-10-13-30-11-2-3-12-30)35-23(21)16-34-22-9-6-18(14-20(22)26(29)33)28-25(32)17-4-5-17/h6,9,14,17,19,21,23H,2-5,7-8,10-13,15-16H2,1H3,(H,27,31)(H,28,32)/t19-,21+,23+/m0/s1.

What are the key properties of N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide?

N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide has a molecular weight of 484.60 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54655146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).