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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate

C136H135Cl4N25O10S — CID 158251718

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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESC=S(C)(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.CCNC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.COC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C36H37ClN6O3.C34H34ClN7O2.C33H31ClN6O3.C33H33ClN6O2S/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;1-2-36-34(43)40-17-15-25(16-18-40)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-42(33)44)31-21-29(35)12-14-32(31)41-23-37-38-39-41;1-43-33(41)38-16-14-24(15-17-38)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-40(32)42)30-20-28(34)11-13-31(30)39-22-35-36-37-39;1-43(2,42)38-17-15-25(16-18-38)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-40(33)41)31-21-29(34)12-14-32(31)39-23-35-36-37-39/h4-15,21-24,26,31H,16-20H2,1-3H3;3-14,20-23,25,30H,2,15-19H2,1H3,(H,36,43);2-13,19-22,24,29H,14-18H2,1H3;3-14,20-23,25,30H,1,15-19H2,2H3/t31-;;;/m1.../s1
InChIKeyGGUHVSUCEWMIDZ-YEPRCSLYSA-N
MW2453.62 g/mol
LogP24.37
Rot. Bonds30

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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (PubChem CID 158251718) has the molecular formula C136H135Cl4N25O10S and a molecular weight of 2453.62 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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
PubChem CID158251718
Molecular FormulaC136H135Cl4N25O10S
Molecular Weight2453.62 g/mol
Exact Mass2449.93
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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESC=S(C)(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.CCNC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.COC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=1S/C36H37ClN6O3.C34H34ClN7O2.C33H31ClN6O3.C33H33ClN6O2S/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;1-2-36-34(43)40-17-15-25(16-18-40)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-42(33)44)31-21-29(35)12-14-32(31)41-23-37-38-39-41;1-43-33(41)38-16-14-24(15-17-38)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-40(32)42)30-20-28(34)11-13-31(30)39-22-35-36-37-39;1-43(2,42)38-17-15-25(16-18-38)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-40(33)41)31-21-29(34)12-14-32(31)39-23-35-36-37-39/h4-15,21-24,26,31H,16-20H2,1-3H3;3-14,20-23,25,30H,2,15-19H2,1H3,(H,36,43);2-13,19-22,24,29H,14-18H2,1H3;3-14,20-23,25,30H,1,15-19H2,2H3/t31-;;;/m1.../s1
InChIKeyGGUHVSUCEWMIDZ-YEPRCSLYSA-N
XLogP24.37
TPSA393.89 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002453.62
LogP ≤ 524.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate with MolForge

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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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (CID 158251718) 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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate is C=S(C)(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.CCNC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.COC(=O)N1CCC(c2cccc(C(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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is GGUHVSUCEWMIDZ-YEPRCSLYSA-N. The full InChI is InChI=1S/C36H37ClN6O3.C34H34ClN7O2.C33H31ClN6O3.C33H33ClN6O2S/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;1-2-36-34(43)40-17-15-25(16-18-40)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-42(33)44)31-21-29(35)12-14-32(31)41-23-37-38-39-41;1-43-33(41)38-16-14-24(15-17-38)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-40(32)42)30-20-28(34)11-13-31(30)39-22-35-36-37-39;1-43(2,42)38-17-15-25(16-18-38)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-40(33)41)31-21-29(34)12-14-32(31)39-23-35-36-37-39/h4-15,21-24,26,31H,16-20H2,1-3H3;3-14,20-23,25,30H,2,15-19H2,1H3,(H,36,43);2-13,19-22,24,29H,14-18H2,1H3;3-14,20-23,25,30H,1,15-19H2,2H3/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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[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 2453.62 g/mol, XLogP of 24.37, 30 rotatable bonds, 1 hydrogen bond donors, and 26 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;4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]-N-ethylpiperidine-1-carboxamide;[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;methyl 4-[3-[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 158251718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).