5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C49H44N6O5 — CID 4009836

About 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 4009836) has the molecular formula C49H44N6O5 and a molecular weight of 796.93 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

• Compound Name: 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• PubChem CID: 4009836
• Molecular Formula: C49H44N6O5
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.34
• IUPAC Name: 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• SMILES: O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(c3ncccn3)CC1)C1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)C2c1ccc(O)cc1
• InChI: InChI=1S/C49H44N6O5/c56-37-22-20-36(21-23-37)44-49(38-31-33(19-24-39(38)52-47(49)59)18-17-32-11-4-1-5-12-32)40(45(57)53-27-29-54(30-28-53)48-50-25-10-26-51-48)42-46(58)60-43(35-15-8-3-9-16-35)41(55(42)44)34-13-6-2-7-14-34/h2-3,6-11,13-16,19-26,31,40-44,56H,1,4-5,12,27-30H2,(H,52,59)
• InChIKey: WNFSXFFCLBOKGT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The IUPAC name of 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 4009836) is 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The canonical SMILES for 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCN(c3ncccn3)CC1)C1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)C2c1ccc(O)cc1.

What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

The InChIKey is WNFSXFFCLBOKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N6O5/c56-37-22-20-36(21-23-37)44-49(38-31-33(19-24-39(38)52-47(49)59)18-17-32-11-4-1-5-12-32)40(45(57)53-27-29-54(30-28-53)48-50-25-10-26-51-48)42-46(58)60-43(35-15-8-3-9-16-35)41(55(42)44)34-13-6-2-7-14-34/h2-3,6-11,13-16,19-26,31,40-44,56H,1,4-5,12,27-30H2,(H,52,59).

What are the key properties of 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione?

5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 796.93 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenyl-8'-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[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 4009836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).