1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone

C34H33ClN6O3 — CID 138469398

About 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone

1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 138469398) has the molecular formula C34H33ClN6O3 and a molecular weight of 609.13 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone
• PubChem CID: 138469398
• Molecular Formula: C34H33ClN6O3
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.23
• IUPAC Name: 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
• InChI: InChI=1S/C34H33ClN6O3/c1-44-22-34(42)39-16-14-25(15-17-39)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)33-12-10-28(21-41(33)43)31-20-29(35)11-13-32(31)40-23-36-37-38-40/h2-13,19-21,23,25,30H,14-18,22H2,1H3/t30-/m0/s1
• InChIKey: SUJBYUKAGSKNOT-PMERELPUSA-N
• XLogP: 5.34
• TPSA: 100.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
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 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone (CID 138469398) is 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.

What is the InChIKey of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone?

The InChIKey is SUJBYUKAGSKNOT-PMERELPUSA-N. The full InChI is InChI=1S/C34H33ClN6O3/c1-44-22-34(42)39-16-14-25(15-17-39)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)33-12-10-28(21-41(33)43)31-20-29(35)11-13-32(31)40-23-36-37-38-40/h2-13,19-21,23,25,30H,14-18,22H2,1H3/t30-/m0/s1.

What are the key properties of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone?

1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 609.13 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 138469398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).