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

C36H37ClN6O2 — CID 118695929

IUPACtert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1
InChIInChI=1S/C36H37ClN6O2/c1-36(2,3)45-35(44)42-18-16-26(17-19-42)27-10-7-11-28(21-27)31(20-25-8-5-4-6-9-25)33-14-12-29(23-38-33)32-22-30(37)13-15-34(32)43-24-39-40-41-43/h4-15,21-24,26,31H,16-20H2,1-3H3
InChIKeyQNKXIHZTIOAKPY-UHFFFAOYSA-N
MW621.19 g/mol
LogP7.87
Rot. Bonds7

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

tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (PubChem CID 118695929) has the molecular formula C36H37ClN6O2 and a molecular weight of 621.19 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
PubChem CID118695929
Molecular FormulaC36H37ClN6O2
Molecular Weight621.19 g/mol
Exact Mass620.27
IUPAC Nametert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1
InChIInChI=1S/C36H37ClN6O2/c1-36(2,3)45-35(44)42-18-16-26(17-19-42)27-10-7-11-28(21-27)31(20-25-8-5-4-6-9-25)33-14-12-29(23-38-33)32-22-30(37)13-15-34(32)43-24-39-40-41-43/h4-15,21-24,26,31H,16-20H2,1-3H3
InChIKeyQNKXIHZTIOAKPY-UHFFFAOYSA-N
XLogP7.87
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.19
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate (CID 118695929) is tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is QNKXIHZTIOAKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O2/c1-36(2,3)45-35(44)42-18-16-26(17-19-42)27-10-7-11-28(21-27)31(20-25-8-5-4-6-9-25)33-14-12-29(23-38-33)32-22-30(37)13-15-34(32)43-24-39-40-41-43/h4-15,21-24,26,31H,16-20H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 621.19 g/mol, XLogP of 7.87, 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-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118695929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).