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

C36H37ClN6O3 — CID 118860201

IUPACtert-butyl 4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=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-/m1/s1
InChIKeyZOMGXNJRRRRLMU-WJOKGBTCSA-N
MW637.18 g/mol
LogP7.11
Rot. Bonds7

About tert-butyl 4-[3-[(1R)-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-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (PubChem CID 118860201) has the molecular formula C36H37ClN6O3 and a molecular weight of 637.18 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
PubChem CID118860201
Molecular FormulaC36H37ClN6O3
Molecular Weight637.18 g/mol
Exact Mass636.26
IUPAC Nametert-butyl 4-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=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-/m1/s1
InChIKeyZOMGXNJRRRRLMU-WJOKGBTCSA-N
XLogP7.11
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1R)-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-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (CID 118860201) is tert-butyl 4-[3-[(1R)-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-[(1R)-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-[(1R)-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-[(1R)-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-WJOKGBTCSA-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-/m1/s1.
What are the key properties of tert-butyl 4-[3-[(1R)-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-[(1R)-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-[(1R)-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 118860201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).