methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate

C32H33ClN6O4 — CID 161180068

About methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate

methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate (PubChem CID 161180068) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate
• PubChem CID: 161180068
• Molecular Formula: C32H33ClN6O4
• Molecular Weight: 601.11 g/mol
• Exact Mass: 600.23
• IUPAC Name: methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate
• SMILES: COC(=O)CC12CCC(NC(=O)C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])(CC1)CC2
• InChI: InChI=1S/C32H33ClN6O4/c1-43-29(40)19-31-11-14-32(15-12-31,16-13-31)35-30(41)26(17-22-5-3-2-4-6-22)28-9-7-23(20-39(28)42)25-18-24(33)8-10-27(25)38-21-34-36-37-38/h2-10,18,20-21,26H,11-17,19H2,1H3,(H,35,41)
• InChIKey: AIKFZKJUSPAWAX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.11
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate?

The IUPAC name of methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate (CID 161180068) is methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate.

What is the SMILES notation for methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate?

The canonical SMILES for methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate is COC(=O)CC12CCC(NC(=O)C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])(CC1)CC2.

What is the InChIKey of methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate?

The InChIKey is AIKFZKJUSPAWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-43-29(40)19-31-11-14-32(15-12-31,16-13-31)35-30(41)26(17-22-5-3-2-4-6-22)28-9-7-23(20-39(28)42)25-18-24(33)8-10-27(25)38-21-34-36-37-38/h2-10,18,20-21,26H,11-17,19H2,1H3,(H,35,41).

What are the key properties of methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate?

methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate has a molecular weight of 601.11 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]-1-bicyclo[2.2.2]octanyl]acetate is sourced from PubChem (CID 161180068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).