4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide

C37H38ClN7O3 — CID 138469387

About 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide

4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide (PubChem CID 138469387) has the molecular formula C37H38ClN7O3 and a molecular weight of 664.21 g/mol. Its IUPAC name is 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide
• PubChem CID: 138469387
• Molecular Formula: C37H38ClN7O3
• Molecular Weight: 664.21 g/mol
• Exact Mass: 663.27
• IUPAC Name: 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide
• SMILES: O=C(NCC1CCOC1)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
• InChI: InChI=1S/C37H38ClN7O3/c38-32-10-12-35(44-25-40-41-42-44)34(21-32)31-9-11-36(45(47)23-31)33(19-26-5-2-1-3-6-26)30-8-4-7-29(20-30)28-13-16-43(17-14-28)37(46)39-22-27-15-18-48-24-27/h1-12,20-21,23,25,27-28,33H,13-19,22,24H2,(H,39,46)
• InChIKey: AWFWGPTVUBFPHC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.21
LogP ≤ 5	5.92
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 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide?

The IUPAC name of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide (CID 138469387) is 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide is O=C(NCC1CCOC1)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.

What is the InChIKey of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide?

The InChIKey is AWFWGPTVUBFPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN7O3/c38-32-10-12-35(44-25-40-41-42-44)34(21-32)31-9-11-36(45(47)23-31)33(19-26-5-2-1-3-6-26)30-8-4-7-29(20-30)28-13-16-43(17-14-28)37(46)39-22-27-15-18-48-24-27/h1-12,20-21,23,25,27-28,33H,13-19,22,24H2,(H,39,46).

What are the key properties of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide?

4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide has a molecular weight of 664.21 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-(oxolan-3-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 138469387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).