2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C49H48N4O10 — CID 6732632

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6732632) has the molecular formula C49H48N4O10 and a molecular weight of 852.94 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6732632
• Molecular Formula: C49H48N4O10
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.34
• IUPAC Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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)Nc1ccc(N3CCOCC3)cc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1cccc(OCCO)c1
• InChI: InChI=1S/C49H48N4O10/c1-59-29-30-62-48(58)52-39-18-9-8-17-38(39)49(47(52)57)40(45(55)50-35-19-21-36(22-20-35)51-23-26-60-27-24-51)42-46(56)63-43(33-13-6-3-7-14-33)41(32-11-4-2-5-12-32)53(42)44(49)34-15-10-16-37(31-34)61-28-25-54/h2-22,31,40-44,54H,23-30H2,1H3,(H,50,55)/t40-,41-,42-,43+,44+,49-/m0/s1
• InChIKey: KROGBHUNMVQKRA-VVOZKHNKSA-N
• XLogP: 5.98
• TPSA: 156.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6732632) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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)Nc1ccc(N3CCOCC3)cc1)[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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is KROGBHUNMVQKRA-VVOZKHNKSA-N. The full InChI is InChI=1S/C49H48N4O10/c1-59-29-30-62-48(58)52-39-18-9-8-17-38(39)49(47(52)57)40(45(55)50-35-19-21-36(22-20-35)51-23-26-60-27-24-51)42-46(56)63-43(33-13-6-3-7-14-33)41(32-11-4-2-5-12-32)53(42)44(49)34-15-10-16-37(31-34)61-28-25-54/h2-22,31,40-44,54H,23-30H2,1H3,(H,50,55)/t40-,41-,42-,43+,44+,49-/m0/s1.

What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 852.94 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6732632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).