6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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

C61H54N4O9 — CID 4309937

About 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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

6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 4309937) has the molecular formula C61H54N4O9 and a molecular weight of 987.12 g/mol. Its IUPAC name is 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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: 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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: 4309937
• Molecular Formula: C61H54N4O9
• Molecular Weight: 987.12 g/mol
• Exact Mass: 986.39
• IUPAC Name: 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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: COc1ccc(C#Cc2ccc3c(c2)C2(C(=O)N3C(=O)NC(C)c3ccccc3)C(C(=O)NCC(O)c3ccccc3)C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C2c2cccc(OCCO)c2)cc1
• InChI: InChI=1S/C61H54N4O9/c1-39(42-16-7-3-8-17-42)63-60(71)64-50-33-30-41(27-26-40-28-31-47(72-2)32-29-40)36-49(50)61(59(64)70)52(57(68)62-38-51(67)43-18-9-4-10-19-43)54-58(69)74-55(45-22-13-6-14-23-45)53(44-20-11-5-12-21-44)65(54)56(61)46-24-15-25-48(37-46)73-35-34-66/h3-25,28-33,36-37,39,51-56,66-67H,34-35,38H2,1-2H3,(H,62,68)(H,63,71)
• InChIKey: MQUQYJCOVNNYJY-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 166.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.12
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
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 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 4309937) is 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 COc1ccc(C#Cc2ccc3c(c2)C2(C(=O)N3C(=O)NC(C)c3ccccc3)C(C(=O)NCC(O)c3ccccc3)C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C2c2cccc(OCCO)c2)cc1.

What is the InChIKey of 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 MQUQYJCOVNNYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54N4O9/c1-39(42-16-7-3-8-17-42)63-60(71)64-50-33-30-41(27-26-40-28-31-47(72-2)32-29-40)36-49(50)61(59(64)70)52(57(68)62-38-51(67)43-18-9-4-10-19-43)54-58(69)74-55(45-22-13-6-14-23-45)53(44-20-11-5-12-21-44)65(54)56(61)46-24-15-25-48(37-46)73-35-34-66/h3-25,28-33,36-37,39,51-56,66-67H,34-35,38H2,1-2H3,(H,62,68)(H,63,71).

What are the key properties of 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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?

6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 987.12 g/mol, XLogP of 8.45, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-hydroxyethoxy)phenyl]-8-N-(2-hydroxy-2-phenylethyl)-5'-[2-(4-methoxyphenyl)ethynyl]-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 4309937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).