2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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

C51H47N7O10 — CID 3515065

About 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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 3515065) has the molecular formula C51H47N7O10 and a molecular weight of 917.98 g/mol. Its IUPAC name is 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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: 3515065
• Molecular Formula: C51H47N7O10
• Molecular Weight: 917.98 g/mol
• Exact Mass: 917.34
• IUPAC Name: 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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#CCNC(N)=O)ccc31)C(C(=O)NCc1nc3ccccc3[nH]1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1
• InChI: InChI=1S/C51H47N7O10/c1-65-27-28-67-50(64)57-39-23-18-31(11-10-24-53-49(52)63)29-36(39)51(48(57)62)41(46(60)54-30-40-55-37-16-8-9-17-38(37)56-40)43-47(61)68-44(33-14-6-3-7-15-33)42(32-12-4-2-5-13-32)58(43)45(51)34-19-21-35(22-20-34)66-26-25-59/h2-9,12-23,29,41-45,59H,24-28,30H2,1H3,(H,54,60)(H,55,56)(H3,52,53,63)
• InChIKey: FENLEQHXDPHGBI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 227.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.98
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
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 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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 3515065) is 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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#CCNC(N)=O)ccc31)C(C(=O)NCc1nc3ccccc3[nH]1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1.

What is the InChIKey of 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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 FENLEQHXDPHGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N7O10/c1-65-27-28-67-50(64)57-39-23-18-31(11-10-24-53-49(52)63)29-36(39)51(48(57)62)41(46(60)54-30-40-55-37-16-8-9-17-38(37)56-40)43-47(61)68-44(33-14-6-3-7-15-33)42(32-12-4-2-5-13-32)58(43)45(51)34-19-21-35(22-20-34)66-26-25-59/h2-9,12-23,29,41-45,59H,24-28,30H2,1H3,(H,54,60)(H,55,56)(H3,52,53,63).

What are the key properties of 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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 917.98 g/mol, XLogP of 4.72, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-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 3515065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).