6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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

C54H48N4O8 — CID 4645540

About 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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

6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 4645540) has the molecular formula C54H48N4O8 and a molecular weight of 881.00 g/mol. Its IUPAC name is 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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: 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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: 4645540
• Molecular Formula: C54H48N4O8
• Molecular Weight: 881.00 g/mol
• Exact Mass: 880.35
• IUPAC Name: 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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: COc1ccc(C#Cc2ccc3c(c2)C2(C(=O)N3)C(C(=O)Nc3ccc(N4CCOCC4)cc3)C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C2c2cccc(OCCO)c2)cc1
• InChI: InChI=1S/C54H48N4O8/c1-63-42-24-17-35(18-25-42)15-16-36-19-26-45-44(33-36)54(53(62)56-45)46(51(60)55-40-20-22-41(23-21-40)57-27-30-64-31-28-57)48-52(61)66-49(38-11-6-3-7-12-38)47(37-9-4-2-5-10-37)58(48)50(54)39-13-8-14-43(34-39)65-32-29-59/h2-14,17-26,33-34,46-50,59H,27-32H2,1H3,(H,55,60)(H,56,62)
• InChIKey: RSOLBACJJSWJGK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.00
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 4645540) is 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 COc1ccc(C#Cc2ccc3c(c2)C2(C(=O)N3)C(C(=O)Nc3ccc(N4CCOCC4)cc3)C3C(=O)OC(c4ccccc4)C(c4ccccc4)N3C2c2cccc(OCCO)c2)cc1.

What is the InChIKey of 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 RSOLBACJJSWJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N4O8/c1-63-42-24-17-35(18-25-42)15-16-36-19-26-45-44(33-36)54(53(62)56-45)46(51(60)55-40-20-22-41(23-21-40)57-27-30-64-31-28-57)48-52(61)66-49(38-11-6-3-7-12-38)47(37-9-4-2-5-10-37)58(48)50(54)39-13-8-14-43(34-39)65-32-29-59/h2-14,17-26,33-34,46-50,59H,27-32H2,1H3,(H,55,60)(H,56,62).

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

6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 881.00 g/mol, XLogP of 7.21, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[3-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-N-(4-morpholin-4-ylphenyl)-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 4645540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).