2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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

C58H57N3O11 — CID 3887029

About 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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

2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 3887029) has the molecular formula C58H57N3O11 and a molecular weight of 972.10 g/mol. Its IUPAC name is 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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: 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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: 3887029
• Molecular Formula: C58H57N3O11
• Molecular Weight: 972.10 g/mol
• Exact Mass: 971.40
• IUPAC Name: 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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: COCCOC(=O)N1C(=O)C2(c3cc(C#CC4=CCCCC4)ccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1
• InChI: InChI=1S/C58H57N3O11/c1-67-31-32-71-57(66)60-46-26-21-38(20-19-37-13-7-4-8-14-37)33-45(46)58(56(60)65)49(54(63)59-28-27-42-34-47(68-2)48(69-3)35-43(42)36-59)51-55(64)72-52(40-17-11-6-12-18-40)50(39-15-9-5-10-16-39)61(51)53(58)41-22-24-44(25-23-41)70-30-29-62/h5-6,9-13,15-18,21-26,33-35,49-53,62H,4,7-8,14,27-32,36H2,1-3H3
• InChIKey: OAGMORLJVIEEHS-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 153.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.10
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 3887029) is 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 COCCOC(=O)N1C(=O)C2(c3cc(C#CC4=CCCCC4)ccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1.

What is the InChIKey of 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 OAGMORLJVIEEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N3O11/c1-67-31-32-71-57(66)60-46-26-21-38(20-19-37-13-7-4-8-14-37)33-45(46)58(56(60)65)49(54(63)59-28-27-42-34-47(68-2)48(69-3)35-43(42)36-59)51-55(64)72-52(40-17-11-6-12-18-40)50(39-15-9-5-10-16-39)61(51)53(58)41-22-24-44(25-23-41)70-30-29-62/h5-6,9-13,15-18,21-26,33-35,49-53,62H,4,7-8,14,27-32,36H2,1-3H3.

What are the key properties of 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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?

2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 972.10 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 3887029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).