ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate

C30H33N7O4 — CID 54711708

About ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate

ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate (PubChem CID 54711708) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
• PubChem CID: 54711708
• Molecular Formula: C30H33N7O4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate
• SMILES: CCCCC1NC2=C(CN3C(=O)C(C(=O)OCC)=C(O)C3C2)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H33N7O4/c1-3-5-10-25-31-22-15-23-27(38)26(30(40)41-4-2)29(39)37(23)17-24(22)36(25)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)28-32-34-35-33-28/h6-9,11-14,23,25,31,38H,3-5,10,15-17H2,1-2H3,(H,32,33,34,35)
• InChIKey: AHQMRPFJSMNUOU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 136.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate?

The IUPAC name of ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate (CID 54711708) is ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate.

What is the SMILES notation for ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate?

The canonical SMILES for ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate is CCCCC1NC2=C(CN3C(=O)C(C(=O)OCC)=C(O)C3C2)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate?

The InChIKey is AHQMRPFJSMNUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4/c1-3-5-10-25-31-22-15-23-27(38)26(30(40)41-4-2)29(39)37(23)17-24(22)36(25)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)28-32-34-35-33-28/h6-9,11-14,23,25,31,38H,3-5,10,15-17H2,1-2H3,(H,32,33,34,35).

What are the key properties of ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate?

ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-butyl-8-hydroxy-6-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4,8a,9-tetrahydro-1H-imidazo[4,5-f]indolizine-7-carboxylate is sourced from PubChem (CID 54711708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).