2-methoxyethyl 8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C48H43N3O10 — CID 3987461

About 2-methoxyethyl 8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 3987461) has the molecular formula C48H43N3O10 and a molecular weight of 821.88 g/mol. Its IUPAC name is 2-methoxyethyl 8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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: 3987461
• Molecular Formula: C48H43N3O10
• Molecular Weight: 821.88 g/mol
• Exact Mass: 821.29
• IUPAC Name: 2-methoxyethyl 8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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#Cc4ccc(OC)cc4)ccc31)C(C(N)=O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO
• InChI: InChI=1S/C48H43N3O10/c1-57-27-28-60-47(56)50-37-24-21-31(18-17-30-19-22-34(58-2)23-20-30)29-36(37)48(46(50)55)39(44(49)53)41-45(54)61-42(33-13-7-4-8-14-33)40(32-11-5-3-6-12-32)51(41)43(48)35-15-9-10-16-38(35)59-26-25-52/h3-16,19-24,29,39-43,52H,25-28H2,1-2H3,(H2,49,53)
• InChIKey: XSFJIJGEOYDZFQ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 167.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.88
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 3987461) is 2-methoxyethyl 8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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#Cc4ccc(OC)cc4)ccc31)C(C(N)=O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO.

What is the InChIKey of 2-methoxyethyl 8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 XSFJIJGEOYDZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3O10/c1-57-27-28-60-47(56)50-37-24-21-31(18-17-30-19-22-34(58-2)23-20-30)29-36(37)48(46(50)55)39(44(49)53)41-45(54)61-42(33-13-7-4-8-14-33)40(32-11-5-3-6-12-32)51(41)43(48)35-15-9-10-16-38(35)59-26-25-52/h3-16,19-24,29,39-43,52H,25-28H2,1-2H3,(H2,49,53).

What are the key properties of 2-methoxyethyl 8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 821.88 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 8-carbamoyl-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-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 3987461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).