5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C60H56N4O8 — CID 3896524

About 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 3896524) has the molecular formula C60H56N4O8 and a molecular weight of 961.13 g/mol. Its IUPAC name is 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

• Compound Name: 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 3896524
• Molecular Formula: C60H56N4O8
• Molecular Weight: 961.13 g/mol
• Exact Mass: 960.41
• IUPAC Name: 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: CC(NC(=O)N1C(=O)C2(c3cc(C#CC4=CCCCC4)ccc31)C(C(=O)NCC(O)c1ccccc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)c1ccccc1
• InChI: InChI=1S/C60H56N4O8/c1-39(42-20-9-3-10-21-42)62-59(70)63-49-33-32-41(31-30-40-18-7-2-8-19-40)36-48(49)60(58(63)69)51(56(67)61-38-50(66)43-22-11-4-12-23-43)53-57(68)72-54(45-26-15-6-16-27-45)52(44-24-13-5-14-25-44)64(53)55(60)46-28-17-29-47(37-46)71-35-34-65/h3-6,9-18,20-29,32-33,36-37,39,50-55,65-66H,2,7-8,19,34-35,38H2,1H3,(H,61,67)(H,62,70)
• InChIKey: RXIZGEAGKVDPMI-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.13
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
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-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The IUPAC name of 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 3896524) is 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

What is the SMILES notation for 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The canonical SMILES for 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is CC(NC(=O)N1C(=O)C2(c3cc(C#CC4=CCCCC4)ccc31)C(C(=O)NCC(O)c1ccccc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)c1ccccc1.

What is the InChIKey of 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

The InChIKey is RXIZGEAGKVDPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N4O8/c1-39(42-20-9-3-10-21-42)62-59(70)63-49-33-32-41(31-30-40-18-7-2-8-19-40)36-48(49)60(58(63)69)51(56(67)61-38-50(66)43-22-11-4-12-23-43)53-57(68)72-54(45-26-15-6-16-27-45)52(44-24-13-5-14-25-44)64(53)55(60)46-28-17-29-47(37-46)71-35-34-65/h3-6,9-18,20-29,32-33,36-37,39,50-55,65-66H,2,7-8,19,34-35,38H2,1H3,(H,61,67)(H,62,70).

What are the key properties of 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 961.13 g/mol, XLogP of 8.90, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 3896524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).