(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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

C51H47N3O7 — CID 6729538

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6729538) has the molecular formula C51H47N3O7 and a molecular weight of 813.95 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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: 6729538
• Molecular Formula: C51H47N3O7
• Molecular Weight: 813.95 g/mol
• Exact Mass: 813.34
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NC[C@H](O)c1ccccc1)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1cccc(OCCO)c1
• InChI: InChI=1S/C51H47N3O7/c55-28-29-60-39-23-13-22-38(31-39)47-51(40-30-34(26-27-41(40)53-50(51)59)25-24-33-14-5-1-6-15-33)43(48(57)52-32-42(56)35-16-7-2-8-17-35)45-49(58)61-46(37-20-11-4-12-21-37)44(54(45)47)36-18-9-3-10-19-36/h2-4,7-14,16-23,26-27,30-31,42-47,55-56H,1,5-6,15,28-29,32H2,(H,52,57)(H,53,59)/t42-,43-,44-,45-,46+,47+,51-/m0/s1
• InChIKey: BCIJNFMEOFYZQQ-NEXMHZLLSA-N
• XLogP: 7.03
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.95
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6729538) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)NC[C@H](O)c1ccccc1)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1cccc(OCCO)c1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 BCIJNFMEOFYZQQ-NEXMHZLLSA-N. The full InChI is InChI=1S/C51H47N3O7/c55-28-29-60-39-23-13-22-38(31-39)47-51(40-30-34(26-27-41(40)53-50(51)59)25-24-33-14-5-1-6-15-33)43(48(57)52-32-42(56)35-16-7-2-8-17-35)45-49(58)61-46(37-20-11-4-12-21-37)44(54(45)47)36-18-9-3-10-19-36/h2-4,7-14,16-23,26-27,30-31,42-47,55-56H,1,5-6,15,28-29,32H2,(H,52,57)(H,53,59)/t42-,43-,44-,45-,46+,47+,51-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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?

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 813.95 g/mol, XLogP of 7.03, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[3-(2-hydroxyethoxy)phenyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-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 6729538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).