4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C30H29ClN6O4 — CID 118548575

About 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 118548575) has the molecular formula C30H29ClN6O4 and a molecular weight of 573.05 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 118548575
• Molecular Formula: C30H29ClN6O4
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.19
• IUPAC Name: 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: O=C(NC12CCC(C(=O)O)(CC1)CC2)C(Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-]
• InChI: InChI=1S/C30H29ClN6O4/c31-22-7-9-25(36-19-32-34-35-36)23(17-22)21-6-8-26(37(41)18-21)24(16-20-4-2-1-3-5-20)27(38)33-30-13-10-29(11-14-30,12-15-30)28(39)40/h1-9,17-19,24H,10-16H2,(H,33,38)(H,39,40)
• InChIKey: XCYDAVGXMZTCMZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 136.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 118548575) is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

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

The canonical SMILES for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NC12CCC(C(=O)O)(CC1)CC2)C(Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].

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

The InChIKey is XCYDAVGXMZTCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O4/c31-22-7-9-25(36-19-32-34-35-36)23(17-22)21-6-8-26(37(41)18-21)24(16-20-4-2-1-3-5-20)27(38)33-30-13-10-29(11-14-30,12-15-30)28(39)40/h1-9,17-19,24H,10-16H2,(H,33,38)(H,39,40).

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

4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 573.05 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 118548575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).