(4-nitrophenyl)methyl 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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

C62H59N5O12 — CID 5148874

About (4-nitrophenyl)methyl 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5148874) has the molecular formula C62H59N5O12 and a molecular weight of 1066.18 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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: 5148874
• Molecular Formula: C62H59N5O12
• Molecular Weight: 1066.18 g/mol
• Exact Mass: 1065.42
• IUPAC Name: (4-nitrophenyl)methyl 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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)Nc1ccc(N3CCOCC3)cc1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4(O)CCCCCC4)cc31)C2c1cccc(OCCO)c1
• InChI: InChI=1S/C62H59N5O12/c68-34-37-77-49-17-11-16-45(39-49)56-62(50-38-41(28-31-61(73)29-9-1-2-10-30-61)20-27-51(50)65(59(62)71)60(72)78-40-42-18-23-48(24-19-42)67(74)75)52(57(69)63-46-21-25-47(26-22-46)64-32-35-76-36-33-64)54-58(70)79-55(44-14-7-4-8-15-44)53(66(54)56)43-12-5-3-6-13-43/h3-8,11-27,38-39,52-56,68,73H,1-2,9-10,29-30,32-37,40H2,(H,63,69)
• InChIKey: VJNJWCDINFNNBM-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 210.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.18
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5148874) is (4-nitrophenyl)methyl 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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)Nc1ccc(N3CCOCC3)cc1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4(O)CCCCCC4)cc31)C2c1cccc(OCCO)c1.

What is the InChIKey of (4-nitrophenyl)methyl 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 VJNJWCDINFNNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59N5O12/c68-34-37-77-49-17-11-16-45(39-49)56-62(50-38-41(28-31-61(73)29-9-1-2-10-30-61)20-27-51(50)65(59(62)71)60(72)78-40-42-18-23-48(24-19-42)67(74)75)52(57(69)63-46-21-25-47(26-22-46)64-32-35-76-36-33-64)54-58(70)79-55(44-14-7-4-8-15-44)53(66(54)56)43-12-5-3-6-13-43/h3-8,11-27,38-39,52-56,68,73H,1-2,9-10,29-30,32-37,40H2,(H,63,69).

What are the key properties of (4-nitrophenyl)methyl 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 1066.18 g/mol, XLogP of 8.88, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-8-[(4-morpholin-4-ylphenyl)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 5148874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).