(4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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

C52H41N7O10 — CID 5148913

About (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5148913) has the molecular formula C52H41N7O10 and a molecular weight of 923.94 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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: 5148913
• Molecular Formula: C52H41N7O10
• Molecular Weight: 923.94 g/mol
• Exact Mass: 923.29
• IUPAC Name: (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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(c2cccc(OCCO)c2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCn3nnc4ccccc43)cc12
• InChI: InChI=1S/C52H41N7O10/c53-48(61)43-45-49(62)69-46(35-14-5-2-6-15-35)44(34-12-3-1-4-13-34)58(45)47(36-16-9-17-38(30-36)67-28-27-60)52(43)39-29-32(11-10-26-56-42-19-8-7-18-40(42)54-55-56)22-25-41(39)57(50(52)63)51(64)68-31-33-20-23-37(24-21-33)59(65)66/h1-9,12-25,29-30,43-47,60H,26-28,31H2,(H2,53,61)
• InChIKey: CEHCYEGSXGQNBH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 222.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.94
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5148913) is (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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(c2cccc(OCCO)c2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCn3nnc4ccccc43)cc12.

What is the InChIKey of (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 CEHCYEGSXGQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N7O10/c53-48(61)43-45-49(62)69-46(35-14-5-2-6-15-35)44(34-12-3-1-4-13-34)58(45)47(36-16-9-17-38(30-36)67-28-27-60)52(43)39-29-32(11-10-26-56-42-19-8-7-18-40(42)54-55-56)22-25-41(39)57(50(52)63)51(64)68-31-33-20-23-37(24-21-33)59(65)66/h1-9,12-25,29-30,43-47,60H,26-28,31H2,(H2,53,61).

What are the key properties of (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 923.94 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-8-carbamoyl-6-[3-(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 5148913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).