(4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C57H51N5O10 — CID 3594619

About (4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 3594619) has the molecular formula C57H51N5O10 and a molecular weight of 966.06 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 3594619
• Molecular Formula: C57H51N5O10
• Molecular Weight: 966.06 g/mol
• Exact Mass: 965.36
• IUPAC Name: (4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(OCCO)cc2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCN(C)Cc3ccccc3)cc12
• InChI: InChI=1S/C57H51N5O10/c1-3-31-58-53(64)48-50-54(65)72-51(42-19-11-6-12-20-42)49(41-17-9-5-10-18-41)61(50)52(43-24-28-45(29-25-43)70-34-33-63)57(48)46-35-38(16-13-32-59(2)36-39-14-7-4-8-15-39)23-30-47(46)60(55(57)66)56(67)71-37-40-21-26-44(27-22-40)62(68)69/h3-12,14-15,17-30,35,48-52,63H,1,31-34,36-37H2,2H3,(H,58,64)
• InChIKey: MGOMKMRZVIJUFH-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 181.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.06
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 3594619) is (4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is C=CCNC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2ccc(OCCO)cc2)C12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCN(C)Cc3ccccc3)cc12.

What is the InChIKey of (4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is MGOMKMRZVIJUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N5O10/c1-3-31-58-53(64)48-50-54(65)72-51(42-19-11-6-12-20-42)49(41-17-9-5-10-18-41)61(50)52(43-24-28-45(29-25-43)70-34-33-63)57(48)46-35-38(16-13-32-59(2)36-39-14-7-4-8-15-39)23-30-47(46)60(55(57)66)56(67)71-37-40-21-26-44(27-22-40)62(68)69/h3-12,14-15,17-30,35,48-52,63H,1,31-34,36-37H2,2H3,(H,58,64).

What are the key properties of (4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 966.06 g/mol, XLogP of 7.75, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 5'-[3-[benzyl(methyl)amino]prop-1-ynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 3594619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).