tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate

C36H37ClN6O3 — CID 118860202

About tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (PubChem CID 118860202) has the molecular formula C36H37ClN6O3 and a molecular weight of 637.18 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 118860202
• Molecular Formula: C36H37ClN6O3
• Molecular Weight: 637.18 g/mol
• Exact Mass: 636.26
• IUPAC Name: tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
• InChI: InChI=1S/C36H37ClN6O3/c1-36(2,3)46-35(44)41-18-16-26(17-19-41)27-10-7-11-28(21-27)31(20-25-8-5-4-6-9-25)34-14-12-29(23-43(34)45)32-22-30(37)13-15-33(32)42-24-38-39-40-42/h4-15,21-24,26,31H,16-20H2,1-3H3/t31-/m0/s1
• InChIKey: ZOMGXNJRRRRLMU-HKBQPEDESA-N
• XLogP: 7.11
• TPSA: 100.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.18
LogP ≤ 5	7.11
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 tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (CID 118860202) is tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate.

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

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

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

The InChIKey is ZOMGXNJRRRRLMU-HKBQPEDESA-N. The full InChI is InChI=1S/C36H37ClN6O3/c1-36(2,3)46-35(44)41-18-16-26(17-19-41)27-10-7-11-28(21-27)31(20-25-8-5-4-6-9-25)34-14-12-29(23-43(34)45)32-22-30(37)13-15-33(32)42-24-38-39-40-42/h4-15,21-24,26,31H,16-20H2,1-3H3/t31-/m0/s1.

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

tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 637.18 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118860202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).