2-methoxyethyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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

C54H53N3O12 — CID 3997268

About 2-methoxyethyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 3997268) has the molecular formula C54H53N3O12 and a molecular weight of 936.03 g/mol. Its IUPAC name is 2-methoxyethyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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: 3997268
• Molecular Formula: C54H53N3O12
• Molecular Weight: 936.03 g/mol
• Exact Mass: 935.36
• IUPAC Name: 2-methoxyethyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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#CCCO)ccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1
• InChI: InChI=1S/C54H53N3O12/c1-64-28-29-68-53(63)56-42-22-17-34(12-10-11-25-58)30-41(42)54(52(56)62)45(50(60)55-24-23-38-31-43(65-2)44(66-3)32-39(38)33-55)47-51(61)69-48(36-15-8-5-9-16-36)46(35-13-6-4-7-14-35)57(47)49(54)37-18-20-40(21-19-37)67-27-26-59/h4-9,13-22,30-32,45-49,58-59H,11,23-29,33H2,1-3H3
• InChIKey: NCXRCEHPYUMLBJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 173.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.03
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 3997268) is 2-methoxyethyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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#CCCO)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 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 NCXRCEHPYUMLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N3O12/c1-64-28-29-68-53(63)56-42-22-17-34(12-10-11-25-58)30-41(42)54(52(56)62)45(50(60)55-24-23-38-31-43(65-2)44(66-3)32-39(38)33-55)47-51(61)69-48(36-15-8-5-9-16-36)46(35-13-6-4-7-14-35)57(47)49(54)37-18-20-40(21-19-37)67-27-26-59/h4-9,13-22,30-32,45-49,58-59H,11,23-29,33H2,1-3H3.

What are the key properties of 2-methoxyethyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 936.03 g/mol, XLogP of 5.84, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-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 3997268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).