2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C46H44N4O9 — CID 6732743

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6732743) has the molecular formula C46H44N4O9 and a molecular weight of 796.88 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6732743
• Molecular Formula: C46H44N4O9
• Molecular Weight: 796.88 g/mol
• Exact Mass: 796.31
• IUPAC Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)NCCc1ccccn1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1
• InChI: InChI=1S/C46H44N4O9/c1-56-27-28-58-45(55)49-36-21-9-8-20-35(36)46(44(49)54)37(42(52)48-24-22-33-18-10-11-23-47-33)39-43(53)59-40(31-15-6-3-7-16-31)38(30-13-4-2-5-14-30)50(39)41(46)32-17-12-19-34(29-32)57-26-25-51/h2-21,23,29,37-41,51H,22,24-28H2,1H3,(H,48,52)/t37-,38-,39-,40+,41+,46-/m0/s1
• InChIKey: ZIUYDJSUHNYFGE-PPYKXXGHSA-N
• XLogP: 5.26
• TPSA: 156.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.88
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6732743) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C(=O)NCCc1ccccn1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1.

What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is ZIUYDJSUHNYFGE-PPYKXXGHSA-N. The full InChI is InChI=1S/C46H44N4O9/c1-56-27-28-58-45(55)49-36-21-9-8-20-35(36)46(44(49)54)37(42(52)48-24-22-33-18-10-11-23-47-33)39-43(53)59-40(31-15-6-3-7-16-31)38(30-13-4-2-5-14-30)50(39)41(46)32-17-12-19-34(29-32)57-26-25-51/h2-21,23,29,37-41,51H,22,24-28H2,1H3,(H,48,52)/t37-,38-,39-,40+,41+,46-/m0/s1.

What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 796.88 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(2-pyridin-2-ylethylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6732743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).