methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

C25H26N4O6 — CID 54654772

About methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate

methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (PubChem CID 54654772) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
• PubChem CID: 54654772
• Molecular Formula: C25H26N4O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
• SMILES: COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C#N)c4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C25H26N4O6/c1-29-20-8-7-18(12-23(30)33-2)35-22(20)14-34-21-9-6-17(11-19(21)24(29)31)28-25(32)27-16-5-3-4-15(10-16)13-26/h3-6,9-11,18,20,22H,7-8,12,14H2,1-2H3,(H2,27,28,32)/t18-,20+,22+/m0/s1
• InChIKey: UPHQFLPMCJNZKA-CZTZKLFOSA-N
• XLogP: 3.15
• TPSA: 129.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate (CID 54654772) is methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C#N)c4)cc3C(=O)N2C)O1.

What is the InChIKey of methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

The InChIKey is UPHQFLPMCJNZKA-CZTZKLFOSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-29-20-8-7-18(12-23(30)33-2)35-22(20)14-34-21-9-6-17(11-19(21)24(29)31)28-25(32)27-16-5-3-4-15(10-16)13-26/h3-6,9-11,18,20,22H,7-8,12,14H2,1-2H3,(H2,27,28,32)/t18-,20+,22+/m0/s1.

What are the key properties of methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate?

methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate has a molecular weight of 478.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4aR,12aS)-8-[(3-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate is sourced from PubChem (CID 54654772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).