tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate

C22H33N5O3 — CID 96540508

IUPACtert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC[C@H]1C(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)24-17-11-7-5-4-6-10-16(17)20(28)23-14-13-19-26-25-18-12-8-9-15-27(18)19/h8-9,12,15-17H,4-7,10-11,13-14H2,1-3H3,(H,23,28)(H,24,29)/t16-,17-/m1/s1
InChIKeyZAVDMSDWALSNEH-IAGOWNOFSA-N
MW415.54 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate

tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate (PubChem CID 96540508) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate
PubChem CID96540508
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nametert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC[C@H]1C(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)24-17-11-7-5-4-6-10-16(17)20(28)23-14-13-19-26-25-18-12-8-9-15-27(18)19/h8-9,12,15-17H,4-7,10-11,13-14H2,1-3H3,(H,23,28)(H,24,29)/t16-,17-/m1/s1
InChIKeyZAVDMSDWALSNEH-IAGOWNOFSA-N
XLogP3.25
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 64824029
4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 63714986
tert-butyl N-[3-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887028
3-cyclohexyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 31618840
tert-butyl N-[1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanoyl]piperidin-4-yl]carbamate
CID 71829080
tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886225
1-(cyclobutylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47221589
cis-(1S,2R)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 94035247
N-[2-oxo-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethyl]cyclopropanecarboxamide
CID 91947438
2-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 64823445
1-[[(1R,2S)-2-methylcyclopropyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 94167814
2-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 42917710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate (CID 96540508) is tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCCC[C@H]1C(=O)NCCc1nnc2ccccn12.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate?
The InChIKey is ZAVDMSDWALSNEH-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)24-17-11-7-5-4-6-10-16(17)20(28)23-14-13-19-26-25-18-12-8-9-15-27(18)19/h8-9,12,15-17H,4-7,10-11,13-14H2,1-3H3,(H,23,28)(H,24,29)/t16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate?
tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate has a molecular weight of 415.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]cyclooctyl]carbamate is sourced from PubChem (CID 96540508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).