(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C50H47N3O9 — CID 6729236

About (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 6729236) has the molecular formula C50H47N3O9 and a molecular weight of 833.94 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

• Compound Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• PubChem CID: 6729236
• Molecular Formula: C50H47N3O9
• Molecular Weight: 833.94 g/mol
• Exact Mass: 833.33
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• SMILES: COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccccc3OCCO)[C@]13C(=O)Nc1ccc(C#CCCO)cc13)CC2
• InChI: InChI=1S/C50H47N3O9/c1-59-40-28-34-22-23-52(30-35(34)29-41(40)60-2)47(56)42-44-48(57)62-45(33-16-7-4-8-17-33)43(32-14-5-3-6-15-32)53(44)46(36-18-9-10-19-39(36)61-26-25-55)50(42)37-27-31(13-11-12-24-54)20-21-38(37)51-49(50)58/h3-10,14-21,27-29,42-46,54-55H,12,22-26,30H2,1-2H3,(H,51,58)/t42-,43-,44-,45+,46+,50-/m1/s1
• InChIKey: NTZFBJLGKCEBME-AKLGMDLCSA-N
• XLogP: 5.66
• TPSA: 147.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.94
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 6729236) is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

What is the SMILES notation for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is COc1cc2c(cc1OC)CN(C(=O)[C@H]1[C@@H]3C(=O)O[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3[C@@H](c3ccccc3OCCO)[C@]13C(=O)Nc1ccc(C#CCCO)cc13)CC2.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The InChIKey is NTZFBJLGKCEBME-AKLGMDLCSA-N. The full InChI is InChI=1S/C50H47N3O9/c1-59-40-28-34-22-23-52(30-35(34)29-41(40)60-2)47(56)42-44-48(57)62-45(33-16-7-4-8-17-33)43(32-14-5-3-6-15-32)53(44)46(36-18-9-10-19-39(36)61-26-25-55)50(42)37-27-31(13-11-12-24-54)20-21-38(37)51-49(50)58/h3-10,14-21,27-29,42-46,54-55H,12,22-26,30H2,1-2H3,(H,51,58)/t42-,43-,44-,45+,46+,50-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 833.94 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 6729236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).