ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate

C22H26N6O2 — CID 3229294

IUPACethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C22H26N6O2/c1-2-30-22(29)18-10-13-27(14-11-18)20(19-9-6-12-23-15-19)21-24-25-26-28(21)16-17-7-4-3-5-8-17/h3-9,12,15,18,20H,2,10-11,13-14,16H2,1H3
InChIKeyLFHRBFKKFAJYPP-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.48
Rot. Bonds7

About ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate

ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate (PubChem CID 3229294) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
PubChem CID3229294
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Nameethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C22H26N6O2/c1-2-30-22(29)18-10-13-27(14-11-18)20(19-9-6-12-23-15-19)21-24-25-26-28(21)16-17-7-4-3-5-8-17/h3-9,12,15,18,20H,2,10-11,13-14,16H2,1H3
InChIKeyLFHRBFKKFAJYPP-UHFFFAOYSA-N
XLogP2.48
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(R)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1446198
ethyl 1-[(1-benzyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 3182858
1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;deuteriomethane
CID 167557248
tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
CID 167645921
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171668401
3-[(R)-(4-benzylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]pyridine
CID 1435783
1-[1-(1-benzyltetrazol-5-yl)butyl]piperidine-4-carboxamide
CID 653622
ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 42894798
ethyl 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]piperidine-4-carboxylate
CID 3183722
1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-cyclohexylpiperazine;1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-cyclohexylpiperazine;1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;1-cyclohexyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;methane;1-methyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 167687220
1-[(R)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1446160
1-[(2-chlorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 3210027

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate (CID 3229294) is ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate?
The InChIKey is LFHRBFKKFAJYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-2-30-22(29)18-10-13-27(14-11-18)20(19-9-6-12-23-15-19)21-24-25-26-28(21)16-17-7-4-3-5-8-17/h3-9,12,15,18,20H,2,10-11,13-14,16H2,1H3.
What are the key properties of ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate?
ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylate is sourced from PubChem (CID 3229294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).