(4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C47H40N4O11 — CID 5148935

About (4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 5148935) has the molecular formula C47H40N4O11 and a molecular weight of 836.85 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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: 5148935
• Molecular Formula: C47H40N4O11
• Molecular Weight: 836.85 g/mol
• Exact Mass: 836.27
• IUPAC Name: (4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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: NC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccccc2OCCO)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCCO)cc12
• InChI: InChI=1S/C47H40N4O11/c48-43(54)38-40-44(55)62-41(32-14-5-2-6-15-32)39(31-12-3-1-4-13-31)50(40)42(34-16-7-8-17-37(34)60-26-25-53)47(38)35-27-29(11-9-10-24-52)20-23-36(35)49(45(47)56)46(57)61-28-30-18-21-33(22-19-30)51(58)59/h1-8,12-23,27,38-42,52-53H,10,24-26,28H2,(H2,48,54)
• InChIKey: TWYANBBLOJAPDB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 212.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.85
LogP ≤ 5	5.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 5148935) is (4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 NC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccccc2OCCO)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCCO)cc12.

What is the InChIKey of (4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 TWYANBBLOJAPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N4O11/c48-43(54)38-40-44(55)62-41(32-14-5-2-6-15-32)39(31-12-3-1-4-13-31)50(40)42(34-16-7-8-17-37(34)60-26-25-53)47(38)35-27-29(11-9-10-24-52)20-23-36(35)49(45(47)56)46(57)61-28-30-18-21-33(22-19-30)51(58)59/h1-8,12-23,27,38-42,52-53H,10,24-26,28H2,(H2,48,54).

What are the key properties of (4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 836.85 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 8-carbamoyl-5'-(4-hydroxybut-1-ynyl)-6-[2-(2-hydroxyethoxy)phenyl]-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 5148935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).