disodium;hydride;methyl 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

C29H33N7Na2O4 — CID 173336294

About disodium;hydride;methyl 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

disodium;hydride;methyl 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 173336294) has the molecular formula C29H33N7Na2O4 and a molecular weight of 589.61 g/mol. Its IUPAC name is disodium;hydride;methyl 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: disodium;hydride;methyl 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: 173336294
• Molecular Formula: C29H33N7Na2O4
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.24
• IUPAC Name: disodium;hydride;methyl 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)OC)=C(O)C3C2)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C29H31N7O4.2Na.2H/c1-3-4-9-24-30-21-14-22-26(37)25(29(39)40-2)28(38)36(22)16-23(21)35(24)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)27-31-33-34-32-27;;;;/h5-8,10-13,22,24,30,37H,3-4,9,14-16H2,1-2H3,(H,31,32,33,34);;;;/q;2*+1;2*-1
• InChIKey: UNYMTICKMYBPLW-UHFFFAOYSA-N
• XLogP: -2.50
• TPSA: 136.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	-2.50
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 disodium;hydride;methyl 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 disodium;hydride;methyl 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 173336294) is disodium;hydride;methyl 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 disodium;hydride;methyl 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 disodium;hydride;methyl 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)OC)=C(O)C3C2)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;hydride;methyl 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 UNYMTICKMYBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4.2Na.2H/c1-3-4-9-24-30-21-14-22-26(37)25(29(39)40-2)28(38)36(22)16-23(21)35(24)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)27-31-33-34-32-27;;;;/h5-8,10-13,22,24,30,37H,3-4,9,14-16H2,1-2H3,(H,31,32,33,34);;;;/q;2*+1;2*-1.

What are the key properties of disodium;hydride;methyl 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?

disodium;hydride;methyl 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 589.61 g/mol, XLogP of -2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;methyl 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 173336294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).