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

C53H48N4O6 — CID 3991121

About 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 3991121) has the molecular formula C53H48N4O6 and a molecular weight of 836.99 g/mol. Its IUPAC name is 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 3991121
• Molecular Formula: C53H48N4O6
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.36
• IUPAC Name: 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)NC(C)c1ccccc1)c1ccc(C#CC3=CCCCC3)cc12
• InChI: InChI=1S/C53H48N4O6/c1-3-32-54-49(59)44-46-50(60)63-47(39-22-14-7-15-23-39)45(38-20-12-6-13-21-38)57(46)48(40-27-29-41(58)30-28-40)53(44)42-33-36(25-24-35-16-8-4-9-17-35)26-31-43(42)56(51(53)61)52(62)55-34(2)37-18-10-5-11-19-37/h3,5-7,10-16,18-23,26-31,33-34,44-48,58H,1,4,8-9,17,32H2,2H3,(H,54,59)(H,55,62)
• InChIKey: CWUAGOKUKGCVMC-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 3991121) is 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)NC(C)c1ccccc1)c1ccc(C#CC3=CCCCC3)cc12.

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

The InChIKey is CWUAGOKUKGCVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N4O6/c1-3-32-54-49(59)44-46-50(60)63-47(39-22-14-7-15-23-39)45(38-20-12-6-13-21-38)57(46)48(40-27-29-41(58)30-28-40)53(44)42-33-36(25-24-35-16-8-4-9-17-35)26-31-43(42)56(51(53)61)52(62)55-34(2)37-18-10-5-11-19-37/h3,5-7,10-16,18-23,26-31,33-34,44-48,58H,1,4,8-9,17,32H2,2H3,(H,54,59)(H,55,62).

What are the key properties of 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[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-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 836.99 g/mol, XLogP of 8.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)-8-N-prop-2-enylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 3991121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).