(3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

C37H34IN3O7 — CID 6710349

About (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide

(3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (PubChem CID 6710349) has the molecular formula C37H34IN3O7 and a molecular weight of 759.60 g/mol. Its IUPAC name is (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

Molecular Properties

• Compound Name: (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• PubChem CID: 6710349
• Molecular Formula: C37H34IN3O7
• Molecular Weight: 759.60 g/mol
• Exact Mass: 759.14
• IUPAC Name: (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide
• SMILES: CON(C)C(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2C(c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(I)cc12
• InChI: InChI=1S/C37H34IN3O7/c1-40(46-2)34(43)29-31-35(44)48-32(23-11-7-4-8-12-23)30(22-9-5-3-6-10-22)41(31)33(24-13-16-26(17-14-24)47-20-19-42)37(29)27-21-25(38)15-18-28(27)39-36(37)45/h3-18,21,29-33,42H,19-20H2,1-2H3,(H,39,45)/t29-,30-,31-,32+,33?,37-/m1/s1
• InChIKey: VJKJCWHJCOXQMW-YBZXZJQXSA-N
• XLogP: 4.95
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.60
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The IUPAC name of (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide (CID 6710349) is (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide.

What is the SMILES notation for (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The canonical SMILES for (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is CON(C)C(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2C(c2ccc(OCCO)cc2)[C@]12C(=O)Nc1ccc(I)cc12.

What is the InChIKey of (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

The InChIKey is VJKJCWHJCOXQMW-YBZXZJQXSA-N. The full InChI is InChI=1S/C37H34IN3O7/c1-40(46-2)34(43)29-31-35(44)48-32(23-11-7-4-8-12-23)30(22-9-5-3-6-10-22)41(31)33(24-13-16-26(17-14-24)47-20-19-42)37(29)27-21-25(38)15-18-28(27)39-36(37)45/h3-18,21,29-33,42H,19-20H2,1-2H3,(H,39,45)/t29-,30-,31-,32+,33?,37-/m1/s1.

What are the key properties of (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide?

(3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide has a molecular weight of 759.60 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-iodo-N-methoxy-N-methyl-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxamide is sourced from PubChem (CID 6710349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).