2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C49H46N6O9 — CID 4680815

About 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 4680815) has the molecular formula C49H46N6O9 and a molecular weight of 862.94 g/mol. Its IUPAC name is 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 4680815
• Molecular Formula: C49H46N6O9
• Molecular Weight: 862.94 g/mol
• Exact Mass: 862.33
• IUPAC Name: 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: COCCOC(=O)N1C(=O)C2(c3cc(C#CCCO)ccc31)C(C(=O)N1CCN(c3ncccn3)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
• InChI: InChI=1S/C49H46N6O9/c1-62-29-30-63-48(61)54-38-21-16-32(11-8-9-28-56)31-37(38)49(46(54)60)39(44(58)52-24-26-53(27-25-52)47-50-22-10-23-51-47)41-45(59)64-42(34-14-6-3-7-15-34)40(33-12-4-2-5-13-33)55(41)43(49)35-17-19-36(57)20-18-35/h2-7,10,12-23,31,39-43,56-57H,9,24-30H2,1H3
• InChIKey: PQASHKGBPKEARJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 175.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.94
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 4680815) is 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)C2(c3cc(C#CCCO)ccc31)C(C(=O)N1CCN(c3ncccn3)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1.

What is the InChIKey of 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is PQASHKGBPKEARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N6O9/c1-62-29-30-63-48(61)54-38-21-16-32(11-8-9-28-56)31-37(38)49(46(54)60)39(44(58)52-24-26-53(27-25-52)47-50-22-10-23-51-47)41-45(59)64-42(34-14-6-3-7-15-34)40(33-12-4-2-5-13-33)55(41)43(49)35-17-19-36(57)20-18-35/h2-7,10,12-23,31,39-43,56-57H,9,24-30H2,1H3.

What are the key properties of 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 862.94 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 4680815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).