methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H50N8O6 — CID 123327357

About methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123327357) has the molecular formula C42H50N8O6 and a molecular weight of 762.91 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123327357
• Molecular Formula: C42H50N8O6
• Molecular Weight: 762.91 g/mol
• Exact Mass: 762.39
• IUPAC Name: methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1CC2NC1c1c(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc(-c3ccc(-c4cnc(C5CC6(CN5C=O)OCCO6)[nH]4)cc3)c12
• InChI: InChI=1S/C42H50N8O6/c1-5-24-17-29-34-27(25-8-10-26(11-9-25)30-19-43-39(46-30)33-18-42(21-49(33)22-51)55-15-16-56-42)12-13-28(35(34)37(24)45-29)31-20-44-38(47-31)32-7-6-14-50(32)40(52)36(23(2)3)48-41(53)54-4/h8-13,19-20,22-24,29,32-33,36-37,45H,5-7,14-18,21H2,1-4H3,(H,43,46)(H,44,47)(H,48,53)
• InChIKey: JEOOAUXCHJTGHB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 166.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.91
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123327357) is methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC1CC2NC1c1c(-c3cnc(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc(-c3ccc(-c4cnc(C5CC6(CN5C=O)OCCO6)[nH]4)cc3)c12.

What is the InChIKey of methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JEOOAUXCHJTGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N8O6/c1-5-24-17-29-34-27(25-8-10-26(11-9-25)30-19-43-39(46-30)33-18-42(21-49(33)22-51)55-15-16-56-42)12-13-28(35(34)37(24)45-29)31-20-44-38(47-31)32-7-6-14-50(32)40(52)36(23(2)3)48-41(53)54-4/h8-13,19-20,22-24,29,32-33,36-37,45H,5-7,14-18,21H2,1-4H3,(H,43,46)(H,44,47)(H,48,53).

What are the key properties of methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 762.91 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[10-ethyl-6-[4-[2-(7-formyl-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl)-1H-imidazol-5-yl]phenyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123327357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).