(4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C51H44N4O11 — CID 5149097

About (4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 5149097) has the molecular formula C51H44N4O11 and a molecular weight of 888.93 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 5149097
• Molecular Formula: C51H44N4O11
• Molecular Weight: 888.93 g/mol
• Exact Mass: 888.30
• IUPAC Name: (4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)NCC(O)c1ccccc1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc31)C2c1ccccc1OCCO
• InChI: InChI=1S/C51H44N4O11/c56-28-29-64-41-23-13-10-20-37(41)46-51(38-21-11-12-22-39(38)53(49(51)60)50(61)65-31-32-24-26-36(27-25-32)55(62)63)42(47(58)52-30-40(57)33-14-4-1-5-15-33)44-48(59)66-45(35-18-8-3-9-19-35)43(54(44)46)34-16-6-2-7-17-34/h1-27,40,42-46,56-57H,28-31H2,(H,52,58)
• InChIKey: HWVWIVASNBSBIV-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 198.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.93
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 5149097) is (4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)NCC(O)c1ccccc1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc31)C2c1ccccc1OCCO.

What is the InChIKey of (4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is HWVWIVASNBSBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N4O11/c56-28-29-64-41-23-13-10-20-37(41)46-51(38-21-11-12-22-39(38)53(49(51)60)50(61)65-31-32-24-26-36(27-25-32)55(62)63)42(47(58)52-30-40(57)33-14-4-1-5-15-33)44-48(59)66-45(35-18-8-3-9-19-35)43(54(44)46)34-16-6-2-7-17-34/h1-27,40,42-46,56-57H,28-31H2,(H,52,58).

What are the key properties of (4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 888.93 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 6-[2-(2-hydroxyethoxy)phenyl]-8-[(2-hydroxy-2-phenylethyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 5149097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).