(4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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

C58H56N4O10 — CID 5148897

About (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 5148897) has the molecular formula C58H56N4O10 and a molecular weight of 969.10 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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: 5148897
• Molecular Formula: C58H56N4O10
• Molecular Weight: 969.10 g/mol
• Exact Mass: 968.40
• IUPAC Name: (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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: O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCCCCCC1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4=CCCCC4)cc31)C2c1cccc(OCCO)c1
• InChI: InChI=1S/C58H56N4O10/c63-34-35-70-46-23-15-22-44(37-46)53-58(47-36-40(25-24-39-16-7-4-8-17-39)28-31-48(47)60(56(58)66)57(67)71-38-41-26-29-45(30-27-41)62(68)69)49(54(64)59-32-13-2-1-3-14-33-59)51-55(65)72-52(43-20-11-6-12-21-43)50(61(51)53)42-18-9-5-10-19-42/h5-6,9-12,15-16,18-23,26-31,36-37,49-53,63H,1-4,7-8,13-14,17,32-35,38H2
• InChIKey: AOPZEERKJVMANS-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 169.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.10
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 5148897) is (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 O=C1OC(c2ccccc2)C(c2ccccc2)N2C1C(C(=O)N1CCCCCCC1)C1(C(=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CC4=CCCCC4)cc31)C2c1cccc(OCCO)c1.

What is the InChIKey of (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 AOPZEERKJVMANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N4O10/c63-34-35-70-46-23-15-22-44(37-46)53-58(47-36-40(25-24-39-16-7-4-8-17-39)28-31-48(47)60(56(58)66)57(67)71-38-41-26-29-45(30-27-41)62(68)69)49(54(64)59-32-13-2-1-3-14-33-59)51-55(65)72-52(43-20-11-6-12-21-43)50(61(51)53)42-18-9-5-10-19-42/h5-6,9-12,15-16,18-23,26-31,36-37,49-53,63H,1-4,7-8,13-14,17,32-35,38H2.

What are the key properties of (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 969.10 g/mol, XLogP of 9.61, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-5'-[2-(cyclohexen-1-yl)ethynyl]-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 5148897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).