(4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C52H44N4O9 — CID 3945659

About (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 3945659) has the molecular formula C52H44N4O9 and a molecular weight of 868.94 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 3945659
• Molecular Formula: C52H44N4O9
• Molecular Weight: 868.94 g/mol
• Exact Mass: 868.31
• IUPAC Name: (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC3=CCCCC3)cc12
• InChI: InChI=1S/C52H44N4O9/c1-2-30-53-48(58)43-45-49(59)65-46(37-16-10-5-11-17-37)44(36-14-8-4-9-15-36)55(45)47(38-23-27-40(57)28-24-38)52(43)41-31-34(19-18-33-12-6-3-7-13-33)22-29-42(41)54(50(52)60)51(61)64-32-35-20-25-39(26-21-35)56(62)63/h2,4-5,8-12,14-17,20-29,31,43-47,57H,1,3,6-7,13,30,32H2,(H,53,58)
• InChIKey: DQHXTLJEZADMRM-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 168.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.94
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 3945659) is (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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 (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(O)cc2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC3=CCCCC3)cc12.

What is the InChIKey of (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is DQHXTLJEZADMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4O9/c1-2-30-53-48(58)43-45-49(59)65-46(37-16-10-5-11-17-37)44(36-14-8-4-9-15-36)55(45)47(38-23-27-40(57)28-24-38)52(43)41-31-34(19-18-33-12-6-3-7-13-33)22-29-42(41)54(50(52)60)51(61)64-32-35-20-25-39(26-21-35)56(62)63/h2,4-5,8-12,14-17,20-29,31,43-47,57H,1,3,6-7,13,30,32H2,(H,53,58).

What are the key properties of (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 868.94 g/mol, XLogP of 8.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 3945659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).