5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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

C50H40N6O6 — CID 4009841

About 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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

5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 4009841) has the molecular formula C50H40N6O6 and a molecular weight of 820.91 g/mol. Its IUPAC name is 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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: 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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: 4009841
• Molecular Formula: C50H40N6O6
• Molecular Weight: 820.91 g/mol
• Exact Mass: 820.30
• IUPAC Name: 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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: O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)NCC(O)c1ccccc1)C1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)C2c1ccc(O)cc1
• InChI: InChI=1S/C50H40N6O6/c57-36-25-23-35(24-26-36)46-50(37-29-31(22-27-38(37)52-49(50)61)13-12-28-55-40-21-11-10-20-39(40)53-54-55)42(47(59)51-30-41(58)32-14-4-1-5-15-32)44-48(60)62-45(34-18-8-3-9-19-34)43(56(44)46)33-16-6-2-7-17-33/h1-11,14-27,29,41-46,57-58H,28,30H2,(H,51,59)(H,52,61)
• InChIKey: QSUNQWQKKIQNTC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 158.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.91
LogP ≤ 5	6.31
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 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 4009841) is 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)NCC(O)c1ccccc1)C1(C(=O)Nc3ccc(C#CCn4nnc5ccccc54)cc31)C2c1ccc(O)cc1.

What is the InChIKey of 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 QSUNQWQKKIQNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N6O6/c57-36-25-23-35(24-26-36)46-50(37-29-31(22-27-38(37)52-49(50)61)13-12-28-55-40-21-11-10-20-39(40)53-54-55)42(47(59)51-30-41(58)32-14-4-1-5-15-32)44-48(60)62-45(34-18-8-3-9-19-34)43(56(44)46)33-16-6-2-7-17-33/h1-11,14-27,29,41-46,57-58H,28,30H2,(H,51,59)(H,52,61).

What are the key properties of 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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?

5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 820.91 g/mol, XLogP of 6.31, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(benzotriazol-1-yl)prop-1-ynyl]-6'-(4-hydroxyphenyl)-N-(2-hydroxy-2-phenylethyl)-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 4009841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).