(4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-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

C50H48N4O10 — CID 5149076

About (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-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)-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 5149076) has the molecular formula C50H48N4O10 and a molecular weight of 864.95 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-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)-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: 5149076
• Molecular Formula: C50H48N4O10
• Molecular Weight: 864.95 g/mol
• Exact Mass: 864.34
• IUPAC Name: (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-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)c3ccccc31)C2c1cccc(OCCO)c1
• InChI: InChI=1S/C50H48N4O10/c55-29-30-62-38-20-14-19-36(31-38)45-50(39-21-10-11-22-40(39)52(48(50)58)49(59)63-32-33-23-25-37(26-24-33)54(60)61)41(46(56)51-27-12-2-1-3-13-28-51)43-47(57)64-44(35-17-8-5-9-18-35)42(53(43)45)34-15-6-4-7-16-34/h4-11,14-26,31,41-45,55H,1-3,12-13,27-30,32H2
• InChIKey: VYWHONWPBKHKOY-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 169.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.95
LogP ≤ 5	7.76
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'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-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)-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 5149076) is (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-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)-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)-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)c3ccccc31)C2c1cccc(OCCO)c1.

What is the InChIKey of (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-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 VYWHONWPBKHKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N4O10/c55-29-30-62-38-20-14-19-36(31-38)45-50(39-21-10-11-22-40(39)52(48(50)58)49(59)63-32-33-23-25-37(26-24-33)54(60)61)41(46(56)51-27-12-2-1-3-13-28-51)43-47(57)64-44(35-17-8-5-9-18-35)42(53(43)45)34-15-6-4-7-16-34/h4-11,14-26,31,41-45,55H,1-3,12-13,27-30,32H2.

What are the key properties of (4-nitrophenyl)methyl 8-(azocane-1-carbonyl)-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)-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 864.95 g/mol, XLogP of 7.76, 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)-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 5149076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).