N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide

C27H25ClN6O3 — CID 130210445

About N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide

N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide (PubChem CID 130210445) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide.

Molecular Properties

• Compound Name: N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
• PubChem CID: 130210445
• Molecular Formula: C27H25ClN6O3
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.17
• IUPAC Name: N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide
• SMILES: CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1C
• InChI: InChI=1S/C27H25ClN6O3/c1-16-11-21(7-8-22(16)17(2)35)30-27(36)24(12-18-3-4-18)26-9-5-19(14-34(26)37)23-13-20(28)6-10-25(23)33-15-29-31-32-33/h5-11,13-15,18,24H,3-4,12H2,1-2H3,(H,30,36)
• InChIKey: LZVGCYDGELPNIN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
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 N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The IUPAC name of N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide (CID 130210445) is N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide.

What is the SMILES notation for N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The canonical SMILES for N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide is CC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])cc1C.

What is the InChIKey of N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

The InChIKey is LZVGCYDGELPNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-16-11-21(7-8-22(16)17(2)35)30-27(36)24(12-18-3-4-18)26-9-5-19(14-34(26)37)23-13-20(28)6-10-25(23)33-15-29-31-32-33/h5-11,13-15,18,24H,3-4,12H2,1-2H3,(H,30,36).

What are the key properties of N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide?

N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide has a molecular weight of 516.99 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetyl-3-methylphenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanamide is sourced from PubChem (CID 130210445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).